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-0.281 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. |
Density14.09 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*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.001 | 26.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.001 | 26.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.003 | 218.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.012 | 121.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.016 | 185.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.018 | 26.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.024 | 121.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.026 | 194.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.034 | 79.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.042 | 121.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.044 | 194.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.055 | 126.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.055 | 218.4 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.058 | 315.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.060 | 251.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.062 | 97.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.071 | 194.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.072 | 185.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.080 | 105.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.088 | 198.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.089 | 291.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.098 | 237.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.111 | 79.3 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.113 | 317.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.130 | 121.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.152 | 218.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.161 | 52.9 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.188 | 169.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.189 | 168.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.189 | 287.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.193 | 169.9 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.197 | 143.5 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.209 | 105.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.211 | 185.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.211 | 169.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.217 | 185.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.217 | 218.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.220 | 347.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.226 | 218.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.233 | 97.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.246 | 315.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.250 | 179.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.312 | 48.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.312 | 210.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.314 | 121.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.314 | 105.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.316 | 210.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.333 | 121.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.340 | 169.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.345 | 185.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
457 | 181 | 190 | 0 | 0 | 0 |
181 | 457 | 190 | 0 | 0 | 0 |
190 | 190 | 513 | 0 | 0 | 0 |
0 | 0 | 0 | 118 | 0 | 0 |
0 | 0 | 0 | 0 | 118 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.8 | -0.8 | -0.7 | 0 | 0 | 0 |
-0.8 | 2.8 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.4 | 0 | 0 |
0 | 0 | 0 | 0 | 8.4 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV133 GPa |
Bulk Modulus KV283 GPa |
Shear Modulus GR131 GPa |
Bulk Modulus KR282 GPa |
Shear Modulus GVRH132 GPa |
Bulk Modulus KVRH283 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2635 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1498 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3862 | 0.193 | 4 |
MgCd3 (mp-30491) | 0.0110 | 0.000 | 2 |
ReIr3 (mp-867792) | 0.0125 | 0.000 | 2 |
CeLu3 (mp-1006323) | 0.0119 | 0.055 | 2 |
MoRh3 (mp-30787) | 0.0035 | 0.000 | 2 |
Mg3Zr (mp-1094466) | 0.0117 | 0.058 | 2 |
Tm (mp-1056924) | 0.0172 | 0.003 | 1 |
Sm (mp-68) | 0.0172 | 0.021 | 1 |
Dy (mp-1057889) | 0.0172 | 0.019 | 1 |
Ti (mp-46) | 0.0163 | 0.004 | 1 |
Hf (mp-103) | 0.0172 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv W_pv |
Final Energy/Atom-9.0248 eV |
Corrected Energy-72.1987 eV
-72.1987 eV = -72.1987 eV (uncorrected energy)
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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)