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-0.569 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. |
Density12.25 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 |
Topological ClassificationTI*
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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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 100.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.001 | 158.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.009 | 167.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.015 | 317.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.019 | 158.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.023 | 158.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.028 | 208.9 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.030 | 275.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.042 | 33.4 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.047 | 284.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.050 | 292.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.056 | 75.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.061 | 8.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.068 | 158.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.071 | 8.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.072 | 267.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.074 | 125.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.075 | 267.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.076 | 158.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.077 | 75.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.082 | 200.5 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.090 | 133.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.091 | 108.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.098 | 133.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.099 | 175.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.099 | 267.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.109 | 142.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.116 | 233.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.119 | 208.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.124 | 108.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.149 | 103.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.166 | 25.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.169 | 302.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.172 | 167.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.178 | 75.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.184 | 259.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.194 | 83.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.209 | 267.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.213 | 233.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.214 | 325.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.217 | 75.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.233 | 125.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.234 | 142.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.253 | 8.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.266 | 267.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.268 | 108.6 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.280 | 259.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.280 | 175.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.284 | 33.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.287 | 334.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
447 | 121 | 125 | 0 | 0 | 0 |
121 | 447 | 125 | 0 | 0 | 0 |
125 | 125 | 386 | 0 | 0 | 0 |
0 | 0 | 0 | 167 | 0 | 0 |
0 | 0 | 0 | 0 | 167 | 0 |
0 | 0 | 0 | 0 | 0 | 163 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.5 | -0.7 | 0 | 0 | 0 |
-0.5 | 2.6 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV160 GPa |
Bulk Modulus KV225 GPa |
Shear Modulus GR159 GPa |
Bulk Modulus KR224 GPa |
Shear Modulus GVRH159 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.21 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Al C |
Final Energy/Atom-10.1977 eV |
Corrected Energy-122.3720 eV
-122.3720 eV = -122.3720 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)