Final Magnetic Moment0.005 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 / Atom0.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density12.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo + Os |
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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.000 | 283.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 70.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 225.3 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.015 | 303.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.018 | 325.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.022 | 125.2 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.023 | 173.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.027 | 225.3 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.030 | 303.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.031 | 173.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.037 | 283.2 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.039 | 173.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.040 | 141.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.056 | 283.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.057 | 125.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.061 | 303.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.067 | 216.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.091 | 175.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.109 | 175.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.117 | 225.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.139 | 173.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.141 | 141.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.147 | 125.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.148 | 225.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.163 | 200.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.221 | 43.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.230 | 173.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.235 | 141.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.236 | 175.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.248 | 106.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.268 | 125.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.275 | 175.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.288 | 125.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.291 | 106.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.318 | 141.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.349 | 283.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.351 | 200.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.369 | 260.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.383 | 141.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.395 | 303.5 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.404 | 106.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.414 | 141.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.431 | 283.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.446 | 318.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.452 | 225.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.454 | 35.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.464 | 125.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.475 | 325.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.479 | 25.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.479 | 283.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
515 | 180 | 180 | 0 | 0 | 0 |
180 | 515 | 180 | 0 | 0 | 0 |
180 | 180 | 515 | 0 | 0 | 0 |
0 | 0 | 0 | 96 | 0 | 0 |
0 | 0 | 0 | 0 | 96 | 0 |
0 | 0 | 0 | 0 | 0 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.4 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 10.4 | 0 | 0 |
0 | 0 | 0 | 0 | 10.4 | 0 |
0 | 0 | 0 | 0 | 0 | 10.4 |
Shear Modulus GV125 GPa |
Bulk Modulus KV292 GPa |
Shear Modulus GR116 GPa |
Bulk Modulus KR292 GPa |
Shear Modulus GVRH120 GPa |
Bulk Modulus KVRH292 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta3Sb (mp-541) | 0.0000 | 0.000 | 2 |
V3Cd (mp-568564) | 0.0000 | 0.326 | 2 |
V3Rh (mp-1578) | 0.0000 | 0.000 | 2 |
Ti3As (mp-12071) | 0.0000 | 0.165 | 2 |
Nb3Ge (mp-1373) | 0.0000 | 0.052 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Os_pv |
Final Energy/Atom-10.9299 eV |
Corrected Energy-87.4395 eV
-87.4395 eV = -87.4395 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)