Compilation of "1st principles" Formation Enthalpy Data 
Contributions are welcome!

composition structure Formation 
Enthalpy		 lattice 
parameters		 details
kJ/ g-atom nm 
M. Sluiter, Y. Watanabe, D. de Fontaine, and Y. Kawazoe 
PRB 53, 6137 (1996)
Al A1 (Cu) [fcc] 0 0.3999 LMTO-ASA
Al5Li C2/m -2.79 afcc=0.4008 LMTO-ASA 
on fcc
Al3Li L12 (Cu3Au) -7.45 0.3985 LMTO-ASA
Al3Li DO22 (Al3Ti) -7.12 afcc=0.3995 LMTO-ASA 
no opt. of c/a
Al2Li C11b (MoPt2) -5.28 afcc=0.4000 LMTO-ASA 
no opt. of b/a, c/a
Al2Li C2/m -5.34 afcc=0.4005 LMTO-ASA 
on fcc
AlLi L10 (CuAu-I) -9.28 afcc=0.3979 LMTO-ASA 
no opt. of c/a
AlLi L11 (CuPt) -2.12 afcc=0.4021 LMTO-ASA 
no opt. of c/a
AlLi K40 (NbP) -9.25 afcc=0.3967 LMTO-ASA 
no opt. c/a
AlLi2 C11b (MoPt2) -8.05 afcc=0.4002 LMTO-ASA 
no opt. of b/a, c/a
AlLi2 C2/m -8.97 afcc=0.3997 LMTO-ASA 
on fcc
AlLi3 L12 (Cu3Au) -2.01 0.4046 LMTO-ASA
AlLi3 DO22 (Al3Ti) -6.90 afcc=0.4023 LMTO-ASA 
no opt. of c/a
AlLi5 C2/m -5.47 afcc=0.4084 LMTO-ASA 
on fcc
Li A1 (Cu) 0 0.4235 LMTO-ASA
Al A2 (W) [bcc] 4.03 0.3194 LMTO-ASA
Al4Li F17 3.43 abcc=0.3203 LMTO-ASA 
on bcc
Al3Li DO3 (BiF3) -3.80 abcc=0.3175 LMTO-ASA
Al2Li C11b (MoPt2) 2.64 abcc=0.3199 LMTO-ASA 
on bcc
Al2Li F10 -3.66 abcc=0.3180 LMTO-ASA 
on bcc
Al2Li F13 -0.98 abcc=0.3219 LMTO-ASA 
on bcc
Al5Li3 F9 -6.89 abcc=0.3147 LMTO-ASA
AlLi B2 (CsCl) -13.64 0.3099 LMTO-ASA
AlLi B32 (NaTl) -20.53 abcc=0.3140 LMTO-ASA
AlLi B11 (g-CuTi) -2.22 abcc=0.3225 LMTO-ASA 
on bcc
Al3Li5 F9 -10.34 abcc=0.3133 LMTO-ASA
AlLi2 C11b (MoPt2) -4.63 abcc=0.3189 LMTO-ASA 
on bcc
AlLi2 F10 -11.06 abcc=0.3171 LMTO-ASA 
on bcc
AlLi2 F13 -1.15 abcc=0.3239 LMTO-ASA 
on bcc
AlLi3 DO3 (BiF3) -9.95 abcc=0.3177 LMTO-ASA
AlLi4 F17 -2.50 abcc=0.3257 LMTO-ASA 
on bcc
Li A2 (W) 0.37 0.3367 LMTO-ASA
Al2Li3 C33 (Bi2Te2S) -17.91 abcc=0.3152 LMTO-ASA 
on bcc
Al2Li3 C33 (Bi2Te2S) -20.84 a=0.4508 
c=1.426		 LMTO-ASA 
expt. latt. param.
Al4Li9 (12, mC26, B2/m) -12.14 abcc=0.3192 LMTO-ASA 
on bcc
Al4Li9 (12, mC26, B2/m) -16.53 a=1.91551 
b=0.54288 
c=0.44988 
gamma=107.67		 LMTO-ASA 
expt. latt. param.
M.J. Mehl, PRB 47, 2493 (1993)
Al A1 (Cu) 0 0.3995 FLAPW
Al7Li a=<1,1,0>(fcc) 
b=<1,0,1>(fcc) 
c=<0,1,1>(fcc)		 -4.71 afcc=0.3981 FLAPW
Al3Li L12 (Cu3Au) -10.73 0.3968 FLAPW
Li A2 (W) 0.26 0.3364 FLAPW
Li A1 (Cu) 0 0.4279 FLAPW
M. Sluiter, D. de Fontaine, X.Q. Guo, R. Podloucky, and A.J. Freeman 
PRB 42, 10460 (1990)
Al A1 (Cu) 0 0.3989 FLAPW 
Al3Li L12 (Cu3Au) -10.90 0.3974 FLAPW 
AlLi L10 (CuAu-I) -13.13 afcc=0.3950 FLAPW 
no opt. of c/a
AlLi3 L12 (Cu3Au) -6.04 0.4014 FLAPW 
Li A1 (Cu) 0 0.4231 FLAPW 
Al A2 (W) 6.04 0.3172 FLAPW 
Al3Li DO3 (BiF3) 2.10 abcc=0.3177 FLAPW 
AlLi B2 (CsCl) -13.39 0.3091 FLAPW 
AlLi B32 (NaTl) -21.53 abcc=0.3128 FLAPW 
AlLi3 DO3 (BiF3) -10.37 abcc=0.3180 FLAPW 
Li A2 (W) 0.66 0.3362 FLAPW 
X.Q. Guo, R. Podloucky, and A.J. Freeman, PRB 42, 10912 (1990)
Al A1 (Cu) 0 0.3989 FLAPW 
Li A1 (Cu) 0 0.4231 FLAPW 
Al2Li3 C33 (Bi2Te2S) -18.6 a=0.4443 
c=1.4055		 FLAPW
Al4Li9 (12, mC26, B2/m) -14.7 a=1.8638 
b=0.5282 
c=0.4377 
gamma=107.67		 FLAPW
X.Q. Guo, R. Podloucky, and A.J. Freeman, PRB 40, 2793 (1989)
Al A1 (Cu) 0 0.3989 FLAPW 
Li A1 (Cu) 0 0.4231 FLAPW 
AlLi B1 (NaCl) 13.9 a=0.9934 FLAPW
K. Masuda-Jindo and K. Terakura, PRB 39, 7509 (1989)
Al A1 (Cu) 0 0.3985 ASW
Li A1 (Cu)? not mentioned
Al3Li L12 (Cu3Au) -11.8 0.3929 ASW
Al7Li a=<1,1,0>(fcc) 
b=<1,-1,0>(fcc) 
c=<0,0,1>(fcc)		 -11.2 afcc=0.3956 ASW 
no opt. of c/a
M. Asta, D. de Fontaine, M. van Schilfgaarde, M. Sluiter, and M. Methfessel 
PRB 46, 5055 (1992)
Ti A1 (Cu) 0 0.4043 FLMTO
AlTi3 DO22 (Al3Ti) -29.67 a=0.3992 
c=0.8463		 FLMTO
AlTi3 L12 (Cu3Au) -32.29 0.3966 FLMTO
AlTi2 C11b (MoPt2) -33.74 a=0.3992 
b=0.3034 
c=0.9141		 FLMTO
AlTi L11 -21.79 0.3992 FLMTO 
on fcc?
AlTi K40 (NbP) -42.27 a=0.3966 
c=0.9122		 FLMTO
AlTi L10 -44.90 a=0.2786 
0.3980		 FLMTO
Al2Ti C11b (MoPt2) -28.22 a=0.3941 
b=0.3941 
c=1.4462		 FLMTO
Al3Ti DO22 (Al3Ti) -43.32 a=0.3941 
c=0.8827		 FLMTO
Al3Ti L12 (Cu3Au) 41.09 0.3915 FLMTO
Al A1 (Cu) 0 0.3992 FLMTO
B.P. Burton, J.E. Osburn, and A. Pasturel 
PRB 45, 7677 (1992) 
contributed by B. Burton
AlNi B2 (CsCl) 0 0.2852 LMTO
NiTi B2 (CsCl) 0 0.2978 LMTO
Al7Ni8Ti Pm-3m -1.0 abcc=0.2870 LMTO
AlNi8Ti7 Pm-3m -1.1 abcc=0.2959 LMTO
Al3Ni4Ti Im-3m 0.1 abcc=0.2887 LMTO
AlNi4Ti3 Im-3m -0.8 abcc=0.2948 LMTO
AlNi2Ti L21 (AlCu2Mn) -12.6 abcc=0.2911 LMTO
B.P. Burton, J.E. Osburn, and A. Pasturel 
PRB 45, 7677 (1992) 
contributed by B. Burton
AlNi B2 (CsCl) 0 0.2843 FLAPW
NiTi B2 (CsCl) 0 0.2946 FLAPW
Al3Ni4Ti Im-3m -0.3 abcc=0.2867 FLAPW
AlNi4Ti3 Im-3m 0.3 abcc=0.2923 FLAPW
AlNi2Ti L21 (AlCu2Mn) -11.8 abcc=0.2888 FLAPW
Private comm. R.E. Watson (to be published)
Al A1 0 0.3984 FLASTO
Ti A3 0 a=0.2886 
c=0.4583		 FLASTO
V A2 0 0.2954 FLASTO
Fe A2 0 0.2774 FLASTO 
ferro
Ni A1 0 0.3424 FLASTO 
ferro
Ni A1 0.96 0.3424 FLASTO 
non-magn
AlTi3 DO19 (Ni3Sn) -27.02 a=0.5614 
c=0.4665		 FLASTO 
fully relaxed
AlTi3 L12 (Cu3Au) -26.05 0.4005 FLASTO
AlTi3 A15 (Cr3Si) -21.23 0.5040 FLASTO
AlTi3 DO3 (BiF3) -13.51 0.6353 FLASTO
AlTi L10 (CuAu-I) -39.56 a=0.2808 
c=0.4052		 FLASTO
AlTi B2 (CsCl) -25.09 0.3153 FLASTO
Al3Ti DO22 (Al3Ti) -39.56 a=0.3799 
c=0.8517		 FLASTO
Al3Ti L12 (Cu3Au) -36.66 0.3934 FLASTO
AlV3 DO19 (Ni3Sn) -3.86 a=0.9357 
c=0.7346		 FLASTO 
fully relaxed
AlV3 L12 (Cu3Au) -4.82 0.3770 FLASTO
AlV3 DO3 (BiF3) -7.72 0.5972 FLASTO
AlV B2 (CsCl) 4.82 0.3022 FLASTO
AlV L10 (CuAu-I) -19.30 a=0.2632 
c=0.3971		 FLASTO
Al3V DO22 (Al3Ti) -27.98 a=0.3720 
c=0.8191		 FLASTO
Al3V L12 (Cu3Au) -13.51 0.3848 FLASTO
AlFe3 DO3 (BiF3) -22.19 0.5560 FLASTO 
ferro
AlFe3 L12 (Cu3Au-I) -3.86 0.3488 FLASTO 
paramagn
AlFe B2 (CsCl) -40.52 0.2821 FLASTO
AlFe L10 (CuAu-I) -16.40 0.2513 FLASTO 
on fcc 
mech. unstable
Al3Fe DO22 (Al3Ti) -21.23 a=0.3721 
c=0.7554		 FLASTO
Al3Fe L12 (Cu3Au) -14.47 .3739 FLASTO
AlNi3 L12 (Cu3Au) -44.38 0.3475 FLASTO 
ferro
AlNi3 DO3 (BiF3) -36.66 0.5510 FLASTO 
paramagn
AlNi B2 (CsCl) -67.54 0.2833 FLASTO
AlNi L10 (CuAu-I) -52.10 0.2524 FLASTO 
on fcc 
mech. unstable
Al3Ni2 D513(Al3Ni2) -62.72 a=0.3960 
c=0.4867		 FLASTO
Al2Ni C1 (CaF2) -45.35 0.5571 FLASTO
Al3Ni L12 (Cu3Au) -20.26 0.3777 FLASTO
Al3Ni DO22 (Al3Ti) -21.23 a=0.3777 
c=0.7556		 FLASTO
AlTiV2 L21 (AlCu2Mn) 0 0.6084 FLASTO
AlTiV2 L10 (CuAu-I) -11.58 a=0.3690 
c=0.4170		 FLASTO
Al2TiV L10 (CuAu-I) -28.95 a=0.3801 
c=0.4056		 FLASTO
Al2Ti3V3 DO19 (Ni3Sn) -11.58 a=0.5516 
c=0.4451		 FLASTO 
no mix of Ti and V 
on basal planes
AlFe2Ti L21 (AlCu2Mn) -52.10 0.5715 FLASTO
AlFe2Ti L10 (CuAu-I) -23.16 0.3643 FLASTO 
on fcc 
mech. unstable
Al2FeTi L10 (CuAu-I) -32.81 a=0.3699 
c=0.3954		 FLASTO
Al2FeTi DO22 (Al3Ti) -25.09 a=0.5764 
c=0.6513		 FLASTO 
almost bcc
AlFe2V L21 (AlCu2Mn) -51.14 0.5594 FLASTO
AlFeV2 L21 (AlCu2Mn) 0 0.5839 FLASTO
AlNi2Ti L21 (AlCu2Mn) -61.75 0.5771 FLASTO
AlNi2V L21 (AlCu2Mn) -39.56 0.5678 FLASTO
AlFe2Ni L21 (AlCu2Mn) -9.65 0.5556 FLASTO 
ferro
Al2FeNi L21 (AlCu2Mn) -55.00 0.5617 FLASTO
TiV B2 (CsCl) -1.93 0.3073 FLASTO
FeTi B2 (CsCl) -50.17 0.2913 FLASTO
FeV B2 (CsCl) -17.37 0.2910 FLASTO
NiTi B2 (CsCl) -33.77 0.2923 FLASTO
NiV B2 (CsCl) 0.96 0.2860 FLASTO
Private comm. M. van Schilfgaarde, and 
M. Asta, D. de Fontaine, and M. van Schilfgaarde, J.Mater.Res. 8, 2554 (1993) 
[note by M. Asta: H3 and H5 are incorrectly assigned in Table I]
Al A1 0 0.3992 FLMTO
Al3Ti DO22 (Al3Ti) -41.88 a=0.3941 
c=0.8827		 FLMTO 
relaxed
Al3Ti L12 (Cu3Au) -39.65 0.3915 FLMTO
Al2Ti C11b -25.47 a=0.3941 
b=0.3941 
c=1.4462		 FLMTO 
relaxed
AlTi L10 -42.01 a=0.2786 
c=0.3980		 FLMTO 
relaxed
AlTi L11 -18.77 afcc=0.3992 FLMTO 
unrelaxed?
AlTi2 C11b -29.67 a=0.3992 
b=0.3034 
c=0.9141		 FLMTO 
relaxed
AlTi3 DO22 (Al3Ti) -25.21 a=0.3992 
c=0.8463		 FLMTO 
relaxed
AlTi3 L12 (Cu3Au) -27.83 0.3966 FLMTO
Ti A1 5.78 0.4043 FLMTO
Ti A3 0 a=0.2865 
c=0.4633		 FLMTO
AlTi3 DO19 (Ni3Sn) -28.75 a=0.5650 
c=0.4570		 FLMTO
AlTi2 Cmcm -28.09 a=0.8963 
b=0.4723 
c=0.4553		 FLMTO
AlTi B19 (AuCd) -37.94 a=0.4561 
b=0.2791 
c=0.4839		 FLMTO
AlTi P-6m2 -25.07 a=0.2842 
c=0.4547		 FLMTO
AlTi Pmmn -23.50 a=0.5103 
b=0.2812 
c=0.4394		 FLMTO
Al2Ti Cmcm -25.34 a=0.9850 
b=0.4610 
c=0.4098		 FLMTO
Al3Ti DO19 (Ni3Sn) -34.53 a=0.5479 
c=0.4651		 FLMTO
Al A3 3.41 a=0.2828 
c=0.4609		 FLMTO
J.W. Davenport, R.E. Watson, and M. Weinert, PRB 37, 9985 (1988)
Cu A1 (Cu) 0 0.3615 LASTO
Au A1 (Cu) 0 0.4078 LASTO
Cu3Au L12 (Cu3Au) -3.52 0.3741 LASTO
M. Asta, R. McCormack, and D. de Fontaine, PRB 48, 748 (1993)
Cd A3 0 a=0.3072 LMTO-ASA 
ideal c/a, unrelaxed
Mg A3 0 a=0.3150 LMTO-ASA 
ideal c/a, unrelaxed
Cd3Mg DO19 (Ni3Sn) -10.24 a=0.3055 LMTO-ASA 
ideal c/a, unrelaxed
CdMg3 DO19 (Ni3Sn) -9.45 a=0.3081 LMTO-ASA 
ideal c/a, unrelaxed
Cd2Mg Cmcm -10.50 a=0.3052 LMTO-ASA 
ideal c/a, unrelaxed
CdMg2 Cmcm -9.85 a=0.3070 LMTO-ASA 
ideal c/a, unrelaxed
CdMg P-6m2 -6.83 a=0.3080 LMTO-ASA 
ideal c/a, unrelaxed
CdMg B19 (AuCd) -13.39 a=0.3056 LMTO-ASA 
ideal c/a, unrelaxed
CdMg Pmmm -7.48 a=0.3076 LMTO-ASA 
ideal c/a, unrelaxed
K. Terakura, T. Oguchi, T. Mohri, and K. Watanabe 
PRB 35, 2169 (1987)
Ag A1 0 0.4028 ASW
Au A1 0 0.4070 ASW
Cu A1 0 0.3554 ASW
Ag3Au L12 (Cu3Au) -4.27 0.4034 ASW
AgAu L10 -5.84 0.4043 ASW 
on fcc
AgAu3 L12 (Cu3Au) -4.40 0.4056 ASW
Ag3Cu L12 (Cu3Au) 8.80 0.3914 ASW
AgCu L10 11.42 0.3795 ASW 
on fcc
AgCu3 L12 (Cu3Au) 8.30 0.3677 ASW
Au3Cu L12 (Cu3Au) -3.28 0.3955 ASW
AuCu L10 -6.73 0.3830 ASW 
on fcc
AuCu3 L12 (Cu3Au) -6.27 0.3697 ASW
J.H. Xu, B.I. Min, A.J. Freeman, and T. Oguchi, PRB 41, 5010 (1990)
Al A1 (Cu) 0 ? LMTO
Ni A1 (Cu) 0 ? LMTO 
ferro?
AlNi3 L12 (Cu3Au) -46.8 0.355 LMTO 
mu/atom=0.18 mu_B
AlNi3 L12 (Cu3Au) -46.7 0.355 LMTO 
non-magn
AlNi3 DO22 (Al3Ti) -42.2 a=0.354 
c=0.720		 LMTO 
ferro?
AlNi3 DO19 (Ni3Sn) -43.0 a=0.502 
c=0.410		 LMTO 
ferro
A. Pasturel, C. Colinet, A.T. Paxton, and M. van Schilfgaarde 
J.Phys.:Condens.Matter 4, 945 (1992)
Ni A1 0 0.3450 LMTO-ASA 
non-magn?
AlNi3 L12 (Cu3Au) -48.36 0.3532 LMTO-ASA 
non-magn?
AlNi3 DO22 (Al3Ti) -45.70 0.3538 LMTO-ASA 
c/a=2?
AlNi L10 -56.19 0.3613 LMTO-ASA 
on fcc?
Al3Ni L12 (Cu3Au) -21.75 0.3802 LMTO-ASA
Al3Ni DO22 (Al3Ti) -22.93 0.3781 LMTO-ASA 
c/a=2?
Al A1 0 0.3980 LMTO-ASA
Ni A2 3.046 0.2745 LMTO-ASA 
non-magn?
AlNi3 DO3 -46.73 0.2789 LMTO-ASA
AlNi B2 -75.60 0.2864 LMTO-ASA
AlNi B32 -42.65 0.2871 LMTO-ASA
Al3Ni DO3 -16.41 0.3003 LMTO-ASA
Al A2 5.225 0.3177 LMTO-ASA
Al3Ni DO20 -39.89 0.6535 LMTO-ASA 
only 1 latt. param. listed
Al3Ni2 D513 -61.85 0.3969 LMTO-ASA 
only 1 latt. param. listed
M. Sluiter, M. Takahashi, and Y. Kawazoe
to appear in J. Alloys and Compounds (1996)
La(Ni2)(Ni3) D2d (CaCu5) 0 a=0.5078 
c=0.3841		 KKR 
mu=0
La(Ni2)(Ni2Co) D2d (CaCu5) 0.02 a=0.5144 
c=0.3783		 KKR 
mu=0.145 mu_B/atom
La(NiCo)(Ni3) D2d (CaCu5) 3.62 a=0.5106 
c=0.3816		 KKR 
mu=0.385 mu_B/atom
La(Ni2)(NiCo2) D2d (CaCu5) 1.00 a=0.5094 
c=0.3841		 KKR 
mu=0.305 mu_B/atom
La(NiCo)(Ni2Co) D2d (CaCu5) 2.52 a=0.5116 
c=0.3812		 KKR 
mu=0.457 mu_B/atom
La(Co2)(Ni3) D2d (CaCu5) 6.95 a=0.5103 
c=0.3845		 KKR 
mu=0.633 mu_B/atom
La(Ni2)(Co3) D2d (CaCu5) 0.84 a=0.5064 
c=0.3876		 KKR 
mu=0.433 mu_B/atom
La(NiCo)(NiCo2) D2d (CaCu5) 1.60 a=0.5119 
c=0.3818		 KKR 
mu=0.633 mu_B/atom
La(Co2)(Ni2Co) D2d (CaCu5) 4.09 a=0.5142 
c=0.3790		 KKR 
mu=0.778 mu_B/atom
La(NiCo)(Co3) D2d (CaCu5) 1.07 a=0.5098 
c=0.3843		 KKR 
mu=0.903 mu_B/atom
La(Co2)(NiCo2) D2d (CaCu5) 1.58 a=0.5163 
c=0.3778		 KKR 
mu=1.11 mu_B/atom
La(Co2)(Co3) D2d (CaCu5) 0 a=0.5211 
c=0.3737		 KKR 
mu=1.04 mu_B/atom
D. Singh and D.A. Papaconstantopoulos, PRB 42, 8885 (1990)
Zn A1 1.575 0.385 FLAPW
Zn A2 8.533 0.307 FLAPW
Zn A3 0 a=0.2607 
c=0.4937		 FLAPW
C. Amador, W.R.L. Lambrecht, and B. Segall, PRB 46, 1870 (1992)
Fe A1 0 0.3389 LMTO-ASA 
non-magn 
von Barth and Hedin
Fe A2 29. 0.2708 LMTO-ASA 
non-magn 
von Barth and Hedin
Fe A2 2. 0.2765 LMTO-ASA 
FM, mu=2.11 mu_B 
von Barth and Hedin
C. Amador, W.R.L. Lambrecht, and B. Segall, PRB 46, 1870 (1992)
Fe A1 11. 0.3454 LMTO-ASA 
non-magn 
Perdew and Wang 1991
Fe A1 19. 0.3628 LMTO-ASA 
FM, mu? 
Perdew and Wang 1991
Fe A2 38. 0.2760 LMTO-ASA 
non-magn 
Perdew and Wang 1991
Fe A2 0 0.2835 LMTO-ASA 
FM, mu=2.24 mu_B 
Perdew and Wang 1991
C. Amador, W.R.L. Lambrecht, and B. Segall, PRB 46, 1870 (1992)
Fe A1 10. 0.3420 LMTO-ASA 
non-magn 
Langreth and Mehl 1983
Fe A2 39. 0.2733 LMTO-ASA 
non-magn 
Langreth and Mehl 1983
Fe A2 0 0.2807 LMTO-ASA 
FM, mu=2.24 mu_B 
Langreth and Mehl 1983
Z.W. Lu, B.M. Klein, and A. Zunger, J. Phase Equilibria 16, 36 (1995)
Pd A1 (Cu) 0 * FLAPW
Pt A1 (Cu) 0 * FLAPW
Rh A1 (Cu) 0 * FLAPW
Ag A1 (Cu) 0 * FLAPW
Au A1 (Cu) 0 * FLAPW
Pd3Pt L12 (Cu3Au) -2.93 * FLAPW
Pd3Pt DO22 (Al3Ti) -2.13 * FLAPW
Pd2Pt a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 -2.72 * FLAPW
PdPt L10 -3.81 * FLAPW
PdPt L11 -2.81 * FLAPW
PdPt K40 (NbP) -3.10 * FLAPW
PdPt Z2 -2.38 * FLAPW
PdPt2 a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 -2.93 * FLAPW
PdPt3 DO22 (Al3Ti) -2.81 * FLAPW
PdPt3 L12 (Cu3Au) -3.39 * FLAPW
Rh3Pt L12 (Cu3Au) -1.97 * FLAPW
Rh3Pt DO22 (Al3Ti) -2.43 * FLAPW
Rh2Pt a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 -0.96 * FLAPW
RhPt L10 -1.59 * FLAPW
RhPt L11 -0.38 * FLAPW
RhPt K40 (NbP) -2.85 * FLAPW
RhPt Z2 -0.04 * FLAPW
RhPt2 a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 -0.41 * FLAPW
RhPt3 DO22 (Al3Ti) -1.25 * FLAPW
RhPt3 L12 (Cu3Au) -1.04 * FLAPW
Pd3Rh L12 (Cu3Au) 6.45 * FLAPW
Pd3Rh DO22 (Al3Ti) 6.66 * FLAPW
Pd2Rh a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 7.00 * FLAPW
PdRh L10 7.95 * FLAPW
PdRh L11 7.62 * FLAPW
PdRh K40 (NbP) 6.82 * FLAPW
PdRh Z2 3.39 * FLAPW
PdRh2 a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 6.19 * FLAPW
PdRh3 DO22 (Al3Ti) 6.16 * FLAPW
PdRh3 L12 (Cu3Au) 8.20 * FLAPW
Ag3Au L12 (Cu3Au) -4.19 * FLAPW
Ag3Au DO22 (Al3Ti) -4.08 * FLAPW
Ag2Au a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 -3.94 * FLAPW
AgAu L10 -5.76 * FLAPW
AgAu L11 -3.86 * FLAPW
AgAu K40 (NbP) -5.34 * FLAPW
AgAu Z2 -2.78 * FLAPW
AgAu2 a=<.5 .5 0> afcc 
b=<.5 -.5 0> afcc 
c=<.5 0 1.5> afcc 		 -3.86 * FLAPW
AgAu3 DO22 (Al3Ti) -3.96 * FLAPW
AgAu3 L12 (Cu3Au) -4.25 * FLAPW
C. Amador, J.J. Hoyt, B.C. Chakoumakos, and D. de Fontaine, PRL 74, 4955 (1995)
Al3Ti L12 (Cu3Au) 0 0.397 FP-LMTO
Al3Ti DO22 (Al3Ti) -2.10 a=0.376 
c=0.850		 FP-LMTO
Al3Ti DO23 -2.36 a=0.381 
c=1.644		 FP-LMTO 
fully relaxed
Al3Zr L12 (Cu3Au) 0 ? FP-LMTO
Al3Zr DO22 (Al3Ti) 2.61 ? FP-LMTO
Al3Zr DO23 -0.84 a=0.391 
c=1.704		 FP-LMTO 
fully relaxed
Z.W. Lu and B.M. Klein, PRB 50, 5962 (1994)
Ni A1 0 0.3458 FLAPW
Pd A1 0 0.3882 FLAPW
Pt A1 0 0.3935 FLAPW
V A2 0 0.2966 FLAPW
V A1 25.59 0.3779 FLAPW
Cr A2 0 0.2822 FLAPW
Cr A1 38.60 0.3590 FLAPW
Mo A2 0 0.3146 FLAPW
Mo A1 41.61 0.3986 FLAPW
W A2 0 0.3172 FLAPW
W A1 46.04 0.4024 FLAPW
Ni8V (Pt8V) -18.27 afcc=0.3474 FLAPW
Ni8Cr (Pt8V) -6.37 afcc=0.3463 FLAPW
Ni8Mo (Pt8V) -10.33 afcc=0.3519 FLAPW
Ni8W (Pt8V) -12.67 afcc=0.3524 FLAPW
Pd8V (Pt8V) -17.72 afcc=0.3851 FLAPW
Pd8Cr (Pt8V) .41 afcc=0.3848 FLAPW
Pd8Mo (Pt8V) -11.21 afcc=0.3878 FLAPW
Pd8W (Pt8V) -13.46 afcc=0.3879 FLAPW
Pt8V (Pt8V) -24.78 afcc=0.3909 FLAPW
Pt8Cr (Pt8V) -6.09 afcc=0.3903 FLAPW
Pt8Mo (Pt8V) -16.81 afcc=0.3933 FLAPW
Pt8W (Pt8V) -18.25 afcc=0.3935 FLAPW
Ni3V DO22 (Al3Ti) -30.23 ? FLAPW
Ni2Cr C11b (MoPt2) -8.98 ? FLAPW
Ni4Mo D1a (Ni4Mo) -13.92 ? FLAPW
Ni4W D1a (Ni4Mo) -17.06 ? FLAPW
Pd3V DO22 (Al3Ti) -27.39 ? FLAPW
Pd3Cr L12 (Cu3Au) 11.66 ? FLAPW
Pd2Mo C11b (MoPt2) -15.61 ? FLAPW
Pd4W D1a (Ni4Mo) -14.49 ? FLAPW
Pt3V DO22 (Al3Ti) -45.48 ? FLAPW
Pt3Cr L12 (Cu3Au) -7.08 ? FLAPW
Pt2Mo C11b (MoPt2) -37.64 ? FLAPW
Pt4W D1a (Ni4Mo) -27.59 ? FLAPW
J.-Z. Yu, M. Sluiter, and Y. Kawazoe, Sci. Rep. RITU, Ser. A41, 153-155 (1996)
Al A1 0 .3971 LMTO-ASA (spdf)
Al5Ag C2/m -.47 .3987 LMTO-ASA (spdf)
Al3Ag L12 (Cu3Au) 1.68 .3993 LMTO-ASA (spdf)
Al3Ag DO22 (Al3Ti) 1.02 .3995 LMTO-ASA (spdf)
Al2Ag C11b (MoPt2) -2.40 .3990 LMTO-ASA (spdf)
Al4Ag2 C2/m -2.28 .3995 LMTO-ASA (spdf)
Al2Ag Z3 -2.95 .3976 LMTO-ASA (spdf)
AlAg L10 (CuAu-I) -5.31 .3974 LMTO-ASA (spdf)
Al2Ag2 K40 (NbP) -6.41 .3974 LMTO-ASA (spdf)
AlAg L11 (CuPt) -6.39 .3969 LMTO-ASA (spdf)
Al2Ag2 Z2 -3.23 .3977 LMTO-ASA (spdf)
AlAg2 C11b (MoPt2) -11.67 .3960 LMTO-ASA (spdf)
Al2Ag4 C2/m -11.65 .3960 LMTO-ASA (spdf)
AlAg2 Z3 -7.65 .3971 LMTO-ASA (spdf)
AlAg3 L12 (Cu3Au) -10.94 .3970 LMTO-ASA (spdf)
AlAg3 DO22 (Al3Ti) -11.89 .3967 LMTO-ASA (spdf)
AlAg5 C2/m -8.11 .3980 LMTO-ASA (spdf)
Ag A1 0 .4000 LMTO-ASA (spdf)
M. Sluiter, lmto-asa (spdf)
Ti FCC .00 .3971
Ti5Co C2/m -.47 .3987
Ti3Co L12 1.68 .3993
Ti3Co DO22 1.02 .3995
Ti2Co C11b (MoPt2) -2.40 .3990
Ti2Co Z3 -2.95 .3976
Ti4Co2 C2/m -2.28 .3995
TiCo L10 -5.31 .3974
TiCo L11 -6.39 .3969
TiCo NR40 -6.41 .3974
TiCo Z2 -3.23 .3977
TiCo2 C11b (MoPt2) -11.67 .3960
TiCo2 Z3 -7.65 .3971
Ti2Co4 C2/m -11.65 .3960
TiCo3 L12 -10.94 .3970
TiCo3 DO22 -11.89 .3967
TiCo5 C2/m -8.11 .3980
Co FCC .00 .4000 ferromagn
M. Sluiter, VASP, fully relaxed
Al FCC .00 a=0.3976
Al5Mg C2/m .55 *
Al3Mg L12 -.96 a=0.4066
Al3Mg DO22 -.30 a=0.4066 
c=0.8159
Al2Mg C11b (MoPt2) 1.01 *
Al2Mg Z3 -.03 a=0.2874 
c=0.6289
Al4Mg2 C2/m 1.09 *
AlMg L10 -1.67 a=0.2951 
c=0.4174
AlMg L11 2.32 a=0.5091 
alpha=*
AlMg NR40 .16 a=0.4178 
c=0.8390
AlMg Z2 1.30 a=0.2929 
c=0.8558
AlMg2 C11b (MoPt2) -.17 *
AlMg2 Z3 -.37 a=0.3014 
c=0.6373
Al2Mg4 C2/m .26 *
AlMg3 L12 -.70 a=0.4290
AlMg3 DO22 -.16 a=0.4306 
c=0.8556
AlMg5 C2/m .64 *
Mg FCC .00 a=0.4433
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