Final Magnetic Moment0.010 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-0.477 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density8.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaSi2 |
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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group622 |
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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 20.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 260.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.004 | 262.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.034 | 158.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.041 | 175.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.050 | 260.0 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.051 | 219.9 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.053 | 219.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.059 | 80.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.094 | 160.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.100 | 63.5 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.100 | 109.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.102 | 140.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.127 | 60.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.127 | 180.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.135 | 150.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.137 | 180.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.138 | 180.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.144 | 164.9 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.166 | 150.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.166 | 260.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.178 | 234.0 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.181 | 187.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.186 | 222.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.188 | 140.0 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.196 | 234.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.200 | 60.0 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.203 | 300.1 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.215 | 234.0 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.233 | 175.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.248 | 225.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.251 | 220.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.263 | 222.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.269 | 100.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.271 | 260.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.272 | 340.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.274 | 222.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.276 | 140.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.282 | 160.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.284 | 280.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.301 | 360.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.321 | 160.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.326 | 262.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.327 | 260.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.368 | 260.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.374 | 175.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.409 | 260.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.416 | 180.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.426 | 150.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.445 | 187.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
359 | 81 | 87 | 0 | 0 | 0 |
81 | 359 | 87 | 0 | 0 | 0 |
87 | 87 | 446 | 0 | 0 | 0 |
0 | 0 | 0 | 135 | 0 | 0 |
0 | 0 | 0 | 0 | 135 | 0 |
0 | 0 | 0 | 0 | 0 | 139 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.0 | -0.6 | -0.5 | 0.0 | 0.0 | -0.0 |
-0.6 | 3.0 | -0.5 | 0.0 | -0.0 | -0.0 |
-0.5 | -0.5 | 2.4 | -0.0 | 0.0 | 0.0 |
0.0 | 0.0 | -0.0 | 7.4 | -0.0 | -0.0 |
0.0 | 0.0 | 0.0 | -0.0 | 7.4 | 0.0 |
-0.0 | 0.0 | 0.0 | -0.0 | 0.0 | 7.2 |
Shear Modulus GV142 GPa |
Bulk Modulus KV186 GPa |
Shear Modulus GR141 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH142 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.5060 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.6535 | 0.296 | 3 |
NbSi2 (mp-12104) | 0.0052 | 0.000 | 2 |
VSi2 (mp-10711) | 0.1850 | 0.000 | 2 |
VSi2 (mp-11190) | 0.1850 | 0.000 | 2 |
TaSi2 (mp-11192) | 0.0032 | 0.000 | 2 |
NbSi2 (mp-2478) | 0.0061 | 0.000 | 2 |
Hg (mp-569289) | 0.5495 | 0.008 | 1 |
Sc (mp-601273) | 0.4635 | 0.128 | 1 |
Pr (mp-568938) | 0.5148 | 0.086 | 1 |
Pr (mp-1056311) | 0.4642 | 0.086 | 1 |
Sn (mp-55) | 0.4598 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Si |
Final Energy/Atom-8.0469 eV |
Corrected Energy-72.4219 eV
-72.4219 eV = -72.4219 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)