Final Magnetic Moment0.137 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.211 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ga + Li |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 227.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 201.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 321.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 281.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 281.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 281.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 209.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 160.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 170.6 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 209.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 278.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 160.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 321.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 170.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 321.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 170.6 |
Si (mp-149) | <1 1 1> | <1 1 1> | 209.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 170.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 209.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 209.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 209.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 278.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 321.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 321.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 227.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 278.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 281.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 69.7 |
C (mp-48) | <1 0 1> | <1 1 0> | 341.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 321.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 341.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 227.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 201.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 227.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 241.3 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 278.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 321.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 209.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 201.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 69.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 23 | 23 | 0 | 0 | 0 |
23 | 33 | 23 | 0 | 0 | 0 |
23 | 23 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
70.1 | -28.7 | -28.7 | 0 | 0 | 0 |
-28.7 | 70.1 | -28.7 | 0 | 0 | 0 |
-28.7 | -28.7 | 70.1 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Shear Modulus GV18 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy4.23 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNd2Ru (mp-977539) | 0.0000 | 0.014 | 3 |
Ho2CuTc (mp-973788) | 0.0000 | 0.094 | 3 |
Lu2ZnCu (mp-973662) | 0.0000 | 0.000 | 3 |
Li2MgCd (mp-866194) | 0.0000 | 0.012 | 3 |
AlFe2Si (mp-867878) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
K3Zr (mp-973265) | 0.0000 | 0.980 | 2 |
Sb3Mo (mp-973203) | 0.0000 | 0.603 | 2 |
RbCa3 (mp-975390) | 0.0000 | 0.227 | 2 |
RePb3 (mp-974611) | 0.0000 | 1.029 | 2 |
Li3Tc (mp-976334) | 0.0000 | 0.614 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ga_d |
Final Energy/Atom-2.4000 eV |
Corrected Energy-9.6001 eV
Uncorrected energy = -9.6001 eV
Corrected energy = -9.6001 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)