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 / Atom0.066 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density10.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn + Mo |
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 |
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%)
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.000 | 182.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.000 | 182.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.001 | 111.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.003 | 45.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.006 | 45.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.015 | 131.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.019 | 111.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.030 | 236.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.035 | 37.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.037 | 26.3 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.038 | 227.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.039 | 297.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.041 | 210.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.048 | 148.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.050 | 131.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.057 | 52.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.067 | 210.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.069 | 136.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.071 | 74.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.074 | 131.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.090 | 182.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.091 | 111.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.091 | 148.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.094 | 131.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.096 | 105.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.115 | 45.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.117 | 260.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.130 | 184.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.132 | 262.9 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.133 | 297.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.137 | 131.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.138 | 185.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.146 | 334.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.150 | 131.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.153 | 236.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.160 | 334.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.165 | 289.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 0.166 | 318.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.167 | 236.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.176 | 131.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.184 | 182.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.189 | 182.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.192 | 148.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.204 | 74.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.235 | 318.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.260 | 318.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.272 | 223.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.281 | 318.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.283 | 131.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.289 | 157.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
394 | 128 | 128 | 0 | 0 | 0 |
128 | 394 | 128 | 0 | 0 | 0 |
128 | 128 | 394 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 3 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV104 GPa |
Bulk Modulus KV217 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR217 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH217 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Rh (mp-1545) | 0.0000 | 0.000 | 2 |
Ta3Sn (mp-30871) | 0.0000 | 0.000 | 2 |
V3As (mp-292) | 0.0000 | 0.000 | 2 |
Ti3Sb (mp-1412) | 0.0000 | 0.000 | 2 |
AlMo3 (mp-259) | 0.0000 | 0.000 | 2 |
Rb (mp-974620) | 0.0000 | 0.014 | 1 |
Cs (mp-949029) | 0.0000 | 0.011 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Cr (mp-17) | 0.0000 | 0.069 | 1 |
W (mp-11334) | 0.0000 | 0.090 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Sn_d |
Final Energy/Atom-9.0830 eV |
Corrected Energy-72.6640 eV
-72.6640 eV = -72.6640 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)