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-0.279 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density9.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi2W |
Band Gap0.162 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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group622 |
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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 240.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.015 | 153.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.017 | 166.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.025 | 295.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.037 | 286.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.041 | 221.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.042 | 221.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.047 | 61.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.049 | 319.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.058 | 319.2 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.063 | 286.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.073 | 166.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.074 | 166.1 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.095 | 143.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.097 | 153.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.100 | 92.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.117 | 129.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.118 | 73.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.131 | 73.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.138 | 73.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.151 | 350.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.151 | 129.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.164 | 143.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.175 | 276.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.178 | 122.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.185 | 240.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.187 | 55.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.187 | 129.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.217 | 286.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.230 | 266.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.230 | 221.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.232 | 225.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.237 | 258.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.239 | 215.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.244 | 307.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.249 | 245.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.263 | 61.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.269 | 276.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.272 | 245.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.277 | 276.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.282 | 245.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.284 | 337.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.284 | 245.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.305 | 92.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.305 | 319.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.319 | 92.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.327 | 332.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.332 | 319.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.336 | 332.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.341 | 143.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
422 | 80 | 144 | 0 | 0 | 0 |
80 | 422 | 144 | 0 | 0 | 0 |
144 | 144 | 412 | 0 | 0 | 0 |
0 | 0 | 0 | 138 | 0 | 0 |
0 | 0 | 0 | 0 | 138 | 0 |
0 | 0 | 0 | 0 | 0 | 171 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.2 | -0.9 | 0 | 0 | 0 |
-0.2 | 2.7 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.2 | 0 | 0 |
0 | 0 | 0 | 0 | 7.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5.9 |
Shear Modulus GV149 GPa |
Bulk Modulus KV221 GPa |
Shear Modulus GR146 GPa |
Bulk Modulus KR220 GPa |
Shear Modulus GVRH147 GPa |
Bulk Modulus KVRH221 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.2243 | 0.286 | 3 |
Si2Mo (mp-8938) | 0.0257 | 0.029 | 2 |
CrSi2 (mp-1222) | 0.1170 | 0.013 | 2 |
VSi2 (mp-10711) | 0.1659 | 0.000 | 2 |
VSi2 (mp-11190) | 0.1659 | 0.000 | 2 |
CrSi2 (mp-11191) | 0.1170 | 0.013 | 2 |
Si (mp-1056579) | 0.3565 | 0.484 | 1 |
Sc (mp-601273) | 0.1984 | 0.128 | 1 |
Pa (mp-62) | 0.2681 | 0.027 | 1 |
Pr (mp-1056311) | 0.3792 | 0.096 | 1 |
Sn (mp-55) | 0.2982 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si W_pv |
Final Energy/Atom-8.2144 eV |
Corrected Energy-73.9297 eV
-73.9297 eV = -73.9297 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)