Final Magnetic Moment0.012 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-0.908 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.867 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%)
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 | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 318.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 196.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 254.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 318.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 190.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 318.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 318.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 254.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 63.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 196.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 190.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 190.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 318.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 254.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 63.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 190.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 63.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 190.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 254.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 318.2 |
Au (mp-81) | <1 1 0> | <1 0 1> | 196.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 63.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 63.6 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 254.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 254.6 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 254.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 190.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 190.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 254.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 318.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 318.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 190.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 318.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 196.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 318.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 190.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 63.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
13 | 5 | 3 | 0 | 0 | 0 |
5 | 13 | 3 | 0 | 0 | 0 |
3 | 3 | 13 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
93 | -30.9 | -16.3 | 0 | 0 | 0 |
-30.9 | 93 | -16.3 | 0 | 0 | 0 |
-16.3 | -16.3 | 84.4 | 0 | 0 | 0 |
0 | 0 | 0 | 4847.2 | 0 | 0 |
0 | 0 | 0 | 0 | 4847.2 | 0 |
0 | 0 | 0 | 0 | 0 | 247.7 |
Shear Modulus GV3 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy23.17 |
Poisson's Ratio0.39 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.20 | 0.00 | 0.00 |
0.00 | 4.20 | 0.00 |
0.00 | 0.00 | 4.50 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.46 | 0.00 | 0.00 |
0.00 | 12.46 | 0.00 |
0.00 | 0.00 | 16.47 |
Polycrystalline dielectric constant
εpoly∞
4.30
|
Polycrystalline dielectric constant
εpoly
13.80
|
Refractive Index n2.07 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb I |
Final Energy/Atom-2.6699 eV |
Corrected Energy-81.5788 eV
Uncorrected energy = -74.7568 eV
Composition-based energy adjustment (-0.379 eV/atom x 18.0 atoms) = -6.8220 eV
Corrected energy = -81.5788 eV
|
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)