Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom0.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.426 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. |
Density9.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo |
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 |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | -1.434 | 96.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | -1.308 | 128.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | -1.211 | 144.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -1.072 | 128.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | -1.019 | 204.9 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | -0.784 | 257.5 |
Au (mp-81) | <1 1 1> | <1 0 0> | -0.772 | 241.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | -0.741 | 241.4 |
C (mp-48) | <1 0 1> | <1 0 0> | -0.731 | 257.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | -0.729 | 241.4 |
Ge (mp-32) | <1 1 1> | <1 0 0> | -0.718 | 289.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | -0.708 | 321.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | -0.631 | 289.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | -0.557 | 289.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | -0.549 | 128.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | -0.538 | 273.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | -0.467 | 250.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | -0.456 | 68.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | -0.454 | 144.9 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | -0.443 | 161.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | -0.406 | 257.5 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | -0.369 | 273.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | -0.364 | 241.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | -0.352 | 91.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | -0.301 | 159.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | -0.301 | 161.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | -0.269 | 241.4 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | -0.258 | 273.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | -0.209 | 257.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | -0.203 | 223.0 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | -0.192 | 159.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | -0.167 | 55.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | -0.166 | 96.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | -0.157 | 55.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | -0.149 | 96.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | -0.131 | 364.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | -0.131 | 250.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | -0.128 | 273.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | -0.112 | 209.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | -0.098 | 128.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | -0.092 | 321.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | -0.071 | 250.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | -0.061 | 113.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | -0.060 | 128.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | -0.059 | 241.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | -0.053 | 225.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | -0.052 | 139.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | -0.052 | 91.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.048 | 80.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | -0.048 | 318.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
105 | 312 | 312 | 0 | 0 | 0 |
312 | 105 | 312 | 0 | 0 | 0 |
312 | 312 | 105 | 0 | 0 | 0 |
0 | 0 | 0 | -7 | 0 | 0 |
0 | 0 | 0 | 0 | -7 | 0 |
0 | 0 | 0 | 0 | 0 | -7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-2.8 | 2.1 | 2.1 | 0 | 0 | 0 |
2.1 | -2.8 | 2.1 | 0 | 0 | 0 |
2.1 | 2.1 | -2.8 | 0 | 0 | 0 |
0 | 0 | 0 | -135.1 | 0 | 0 |
0 | 0 | 0 | 0 | -135.1 | 0 |
0 | 0 | 0 | 0 | 0 | -135.1 |
Shear Modulus GV-46 GPa |
Bulk Modulus KV243 GPa |
Shear Modulus GR-12 GPa |
Bulk Modulus KR243 GPa |
Shear Modulus GVRH-29 GPa |
Bulk Modulus KVRH243 GPa |
Elastic Anisotropy14.52 |
Poisson's Ratio0.56 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4343 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5955 | 0.057 | 4 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.220 | 2 |
Sm3Pd (mp-978802) | 0.0000 | 0.281 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.006 | 2 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
LiCa6Ge (mp-12609) | 0.0000 | 0.184 | 3 |
ZnCu2Ni (mp-30593) | 0.4436 | 0.002 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.4406 | 0.000 | 3 |
GaCo2Ni (mp-1018060) | 0.1699 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2277 | 0.035 | 3 |
Ne (mp-111) | 0.0000 | 0.000 | 1 |
Ge (mp-12093) | 0.0000 | 0.335 | 1 |
La (mp-156) | 0.0000 | 0.004 | 1 |
Si (mp-27) | 0.0000 | 0.537 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points110 |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv |
Final Energy/Atom-10.4360 eV |
Corrected Energy-10.4360 eV
-10.4360 eV = -10.4360 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)