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-1.789 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.069 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
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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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 241.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 241.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 80.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 160.6 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 137.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 241.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 159.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 80.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 241.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 241.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 241.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 241.0 |
C (mp-48) | <1 0 1> | <1 0 1> | 159.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 241.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 160.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 241.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.57 | 0.00 | -0.00 |
0.00 | 4.57 | 0.00 |
-0.00 | 0.00 | 3.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
28.85 | 0.00 | -0.00 |
0.00 | 28.85 | 0.00 |
-0.00 | 0.00 | 5.52 |
Polycrystalline dielectric constant
εpoly∞
4.07
|
Polycrystalline dielectric constant
εpoly
21.07
|
Refractive Index n2.02 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Te O F |
Final Energy/Atom-5.1923 eV |
Corrected Energy-122.6576 eV
-122.6576 eV = -114.2301 eV (uncorrected energy) - 8.4275 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)