Final Magnetic Moment0.001 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 / Atom0.096 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe + Ga |
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 MauguinPm3m [221] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | -0.105 | 143.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | -0.090 | 286.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | -0.071 | 89.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | -0.052 | 179.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | -0.044 | 107.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | -0.030 | 286.6 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | -0.030 | 268.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | -0.019 | 76.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | -0.017 | 125.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | -0.016 | 286.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | -0.010 | 76.0 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | -0.008 | 161.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | -0.005 | 340.4 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | -0.002 | 177.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | -0.002 | 177.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | -0.002 | 71.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | -0.001 | 50.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.000 | 202.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.001 | 215.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.002 | 177.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.005 | 278.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.005 | 124.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.006 | 286.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.006 | 152.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.006 | 124.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.006 | 161.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.010 | 143.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.010 | 35.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.011 | 107.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.011 | 50.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.014 | 197.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.014 | 177.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.015 | 278.7 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.015 | 217.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.016 | 152.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.018 | 161.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.018 | 341.3 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.026 | 278.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.028 | 35.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.030 | 93.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.030 | 126.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.030 | 50.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.031 | 341.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.031 | 53.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.035 | 228.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.035 | 71.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.036 | 340.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.036 | 101.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.038 | 155.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.038 | 17.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 57 | 57 | 0 | 0 | 0 |
57 | 43 | 57 | 0 | 0 | 0 |
57 | 57 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-44.7 | 25.5 | 25.5 | 0 | 0 | 0 |
25.5 | -44.7 | 25.5 | 0 | 0 | 0 |
25.5 | 25.5 | -44.7 | 0 | 0 | 0 |
0 | 0 | 0 | 82 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Shear Modulus GV4 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR-144 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH-70 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy-5.16 |
Poisson's Ratio1.69 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
V3Ag (mp-971703) | 0.0000 | 0.369 | 2 |
Th3Be (mp-979009) | 0.0000 | 0.334 | 2 |
Mg3Mn (mp-978286) | 0.0000 | 0.189 | 2 |
NaIn3 (mp-976589) | 0.0000 | 0.000 | 2 |
Sm3Np (mp-1005719) | 0.0000 | 0.400 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Ge_d |
Final Energy/Atom-3.3292 eV |
Corrected Energy-13.3169 eV
-13.3169 eV = -13.3169 eV (uncorrected energy)
|
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)