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-0.342 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. |
Density18.95 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 |
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] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 239.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.001 | 79.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.001 | 106.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.027 | 106.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.030 | 186.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.032 | 250.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.063 | 171.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.074 | 196.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.078 | 106.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.097 | 26.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.098 | 26.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.102 | 144.9 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.105 | 144.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.123 | 122.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.139 | 26.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.165 | 220.8 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.178 | 171.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.184 | 171.7 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.193 | 171.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.208 | 220.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.208 | 53.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.208 | 122.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.233 | 106.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.238 | 122.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.241 | 186.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.247 | 26.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.248 | 200.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.248 | 122.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.253 | 171.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.257 | 106.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.278 | 79.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.288 | 196.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.358 | 294.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.358 | 122.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.387 | 253.5 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.391 | 220.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.391 | 127.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.413 | 196.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.414 | 318.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.419 | 186.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.428 | 220.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.431 | 53.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.435 | 326.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.478 | 98.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.491 | 53.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.504 | 171.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.513 | 319.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.529 | 196.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.544 | 318.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.561 | 186.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
601 | 199 | 194 | 0 | 0 | 0 |
199 | 601 | 194 | 0 | 0 | 0 |
194 | 194 | 657 | 0 | 0 | 0 |
0 | 0 | 0 | 161 | 0 | 0 |
0 | 0 | 0 | 0 | 161 | 0 |
0 | 0 | 0 | 0 | 0 | 201 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.5 | -0.4 | 0 | 0 | 0 |
-0.5 | 2 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 6.2 | 0 | 0 |
0 | 0 | 0 | 0 | 6.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Shear Modulus GV189 GPa |
Bulk Modulus KV337 GPa |
Shear Modulus GR186 GPa |
Bulk Modulus KR337 GPa |
Shear Modulus GVRH188 GPa |
Bulk Modulus KVRH337 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2645 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1643 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3926 | 0.193 | 4 |
HfZr (mp-983459) | 0.0111 | 0.002 | 2 |
Pm3Er (mp-977053) | 0.0079 | 0.023 | 2 |
SmGd3 (mp-1005761) | 0.0055 | 0.002 | 2 |
Ir3W (mp-30745) | 0.0094 | 0.000 | 2 |
CeLu3 (mp-1006323) | 0.0098 | 0.055 | 2 |
Xe (mp-570510) | 0.0103 | 0.000 | 1 |
Gd (mp-155) | 0.0121 | 0.000 | 1 |
Gd (mp-910209) | 0.0112 | 0.000 | 1 |
Er (mp-1057464) | 0.0118 | 0.010 | 1 |
Zr (mp-131) | 0.0121 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Ir |
Final Energy/Atom-9.6818 eV |
Corrected Energy-77.4542 eV
-77.4542 eV = -77.4542 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)