Final Magnetic Moment0.019 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-0.771 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. |
Density4.35 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/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.012 | 230.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.055 | 191.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.061 | 306.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.063 | 345.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.082 | 66.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.085 | 268.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.091 | 230.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.094 | 241.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.104 | 153.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.108 | 144.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.110 | 191.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.134 | 306.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.152 | 338.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.170 | 306.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.178 | 164.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.201 | 164.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.204 | 265.6 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.209 | 164.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.226 | 306.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.234 | 306.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.240 | 144.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.259 | 345.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.262 | 193.2 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.265 | 164.2 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.270 | 153.3 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.271 | 164.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.274 | 241.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.282 | 306.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 0.306 | 265.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.307 | 308.3 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 0.324 | 164.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.328 | 153.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.347 | 230.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.356 | 193.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.360 | 191.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.367 | 193.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.372 | 191.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.387 | 185.0 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.416 | 268.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.425 | 38.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.428 | 153.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.432 | 199.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.434 | 345.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.435 | 191.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.436 | 153.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.436 | 199.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.436 | 332.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.438 | 76.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.454 | 345.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.458 | 230.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
281 | 110 | 52 | 0 | 0 | 0 |
110 | 281 | 52 | 0 | 0 | 0 |
52 | 52 | 267 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.6 | -0.5 | 0 | 0 | 0 |
-1.6 | 4.3 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV95 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR94 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH139 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.22 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Si |
Final Energy/Atom-7.7392 eV |
Corrected Energy-123.8273 eV
-123.8273 eV = -123.8273 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)