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-0.877 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.363 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 0 0> | -0.004 | 291.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.000 | 291.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 170.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 227.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.001 | 227.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 227.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.003 | 227.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 170.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.003 | 56.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.004 | 291.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.004 | 227.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.006 | 227.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.008 | 56.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.016 | 56.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.018 | 56.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.018 | 284.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.021 | 227.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.022 | 170.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.023 | 232.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.027 | 291.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.027 | 284.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.030 | 340.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.030 | 291.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.031 | 232.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.033 | 340.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.034 | 284.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.034 | 227.2 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.035 | 291.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.038 | 227.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.039 | 227.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.041 | 162.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.042 | 232.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.042 | 291.0 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.048 | 232.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.048 | 227.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.057 | 232.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.060 | 291.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.060 | 227.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.061 | 291.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.063 | 174.6 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.064 | 201.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.067 | 291.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.069 | 291.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.069 | 174.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.072 | 232.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.073 | 227.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.075 | 201.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.076 | 227.2 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.084 | 244.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.089 | 284.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
13 | 3 | 2 | 0 | 0 | 0 |
3 | 13 | 2 | 0 | 0 | 0 |
2 | 2 | 25 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 0 |
0 | 0 | 0 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
79.9 | -19.7 | -4 | 0 | 0 | 0 |
-19.7 | 79.9 | -4 | 0 | 0 | 0 |
-4 | -4 | 40.1 | 0 | 0 | 0 |
0 | 0 | 0 | -16477.6 | 0 | 0 |
0 | 0 | 0 | 0 | -16477.6 | 0 |
0 | 0 | 0 | 0 | 0 | 199.1 |
Shear Modulus GV4 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy-134.97 |
Poisson's Ratio0.38 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.14 | 0.00 | 0.00 |
0.00 | 4.14 | 0.00 |
0.00 | 0.00 | 4.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.50 | 0.00 | 0.00 |
0.00 | 11.50 | 0.00 |
0.00 | 0.00 | 24.83 |
Polycrystalline dielectric constant
εpoly∞
4.32
|
Polycrystalline dielectric constant
εpoly
15.94
|
Refractive Index n2.08 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Au O |
Final Energy/Atom-2.9179 eV |
Corrected Energy-30.5836 eV
-30.5836 eV = -29.1790 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)