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 OrderingNon-magnetic |
Formation Energy / Atom-0.063 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. |
Density13.85 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 |
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] |
---|---|---|---|---|
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.005 | 26.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.005 | 26.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.022 | 121.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.025 | 125.9 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.025 | 218.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.037 | 218.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.042 | 106.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.057 | 238.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.061 | 185.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.064 | 26.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.066 | 290.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.068 | 344.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.068 | 251.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.069 | 79.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.070 | 96.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.085 | 79.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.090 | 193.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.093 | 121.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.095 | 193.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.115 | 248.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.115 | 193.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.134 | 121.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.135 | 121.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.137 | 315.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.141 | 167.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.142 | 121.2 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.159 | 106.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.160 | 185.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.166 | 185.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.179 | 198.5 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.221 | 317.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.242 | 53.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.242 | 218.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.245 | 218.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.260 | 48.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.262 | 106.0 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.263 | 143.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.263 | 209.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.265 | 96.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.297 | 185.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.302 | 96.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.312 | 169.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.340 | 179.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.344 | 209.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.345 | 121.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.350 | 347.4 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.363 | 169.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.365 | 121.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.365 | 26.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.366 | 169.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
549 | 229 | 188 | 0 | 0 | 0 |
229 | 549 | 188 | 0 | 0 | 0 |
188 | 188 | 622 | 0 | 0 | 0 |
0 | 0 | 0 | 177 | 0 | 0 |
0 | 0 | 0 | 0 | 177 | 0 |
0 | 0 | 0 | 0 | 0 | 160 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.8 | -0.5 | 0 | 0 | 0 |
-0.8 | 2.3 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 5.6 | 0 | 0 |
0 | 0 | 0 | 0 | 5.6 | 0 |
0 | 0 | 0 | 0 | 0 | 6.3 |
Shear Modulus GV177 GPa |
Bulk Modulus KV326 GPa |
Shear Modulus GR175 GPa |
Bulk Modulus KR326 GPa |
Shear Modulus GVRH176 GPa |
Bulk Modulus KVRH326 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4063 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3307 | 0.057 | 4 |
CeY3 (mp-1006351) | 0.0055 | 0.085 | 2 |
PmHo (mp-973796) | 0.0124 | 0.030 | 2 |
Sm3Er (mp-979614) | 0.0132 | 0.026 | 2 |
Sm3Y (mp-979234) | 0.0058 | 0.024 | 2 |
MoRu3 (mp-975834) | 0.0050 | 0.000 | 2 |
LiCa6Ge (mp-12609) | 0.4223 | 0.184 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3960 | 0.000 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.4230 | 0.029 | 3 |
GaCo2Ni (mp-1018060) | 0.3489 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.3403 | 0.035 | 3 |
Xe (mp-570510) | 0.0642 | 0.000 | 1 |
Fe (mp-136) | 0.0690 | 0.097 | 1 |
Sm (mp-68) | 0.0218 | 0.031 | 1 |
Hf (mp-103) | 0.0476 | 0.000 | 1 |
Ti (mp-46) | 0.0399 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Os_pv |
Final Energy/Atom-10.6366 eV |
Corrected Energy-85.0930 eV
-85.0930 eV = -85.0930 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)