Final Magnetic Moment0.000 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-0.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density11.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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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%)
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] |
---|---|---|---|---|
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.003 | 121.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.005 | 26.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.005 | 26.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.007 | 184.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.008 | 26.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.012 | 218.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.023 | 79.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.032 | 193.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.034 | 193.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.036 | 121.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.041 | 250.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.042 | 96.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.045 | 125.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.046 | 218.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.049 | 193.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.049 | 184.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.073 | 121.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.084 | 316.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.086 | 247.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.089 | 290.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.100 | 105.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.102 | 198.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.119 | 237.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.134 | 79.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.142 | 52.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.152 | 167.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.154 | 218.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.154 | 218.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.155 | 286.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.156 | 121.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.164 | 218.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.167 | 96.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.185 | 184.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.188 | 169.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.190 | 169.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.195 | 346.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.197 | 179.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.218 | 48.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.232 | 143.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.232 | 121.1 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.237 | 105.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.245 | 184.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.248 | 121.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.251 | 209.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.252 | 209.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.258 | 193.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.262 | 96.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.268 | 169.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.278 | 314.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.285 | 184.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
437 | 173 | 178 | 0 | 0 | 0 |
173 | 437 | 178 | 0 | 0 | 0 |
178 | 178 | 489 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 132 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.9 | -0.8 | 0 | 0 | 0 |
-0.9 | 2.9 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 2.6 | 0 | 0 | 0 |
0 | 0 | 0 | 8.8 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 7.6 |
Shear Modulus GV127 GPa |
Bulk Modulus KV269 GPa |
Shear Modulus GR126 GPa |
Bulk Modulus KR268 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH268 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2646 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1493 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3867 | 0.193 | 4 |
MgCd3 (mp-30491) | 0.0076 | 0.000 | 2 |
CeY3 (mp-1006351) | 0.0103 | 0.075 | 2 |
TcIr3 (mp-867345) | 0.0095 | 0.000 | 2 |
Rh3W (mp-30866) | 0.0035 | 0.000 | 2 |
Mg3Zr (mp-1094466) | 0.0083 | 0.058 | 2 |
Tm (mp-1056924) | 0.0155 | 0.004 | 1 |
Sm (mp-68) | 0.0165 | 0.022 | 1 |
Dy (mp-1057889) | 0.0165 | 0.018 | 1 |
Ti (mp-46) | 0.0147 | 0.004 | 1 |
Hf (mp-103) | 0.0155 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Rh_pv |
Final Energy/Atom-8.4697 eV |
Corrected Energy-67.7574 eV
-67.7574 eV = -67.7574 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)