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-3.681 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. |
Density6.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.954 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 173.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 123.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 173.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 123.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 123.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 245.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 245.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 123.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 173.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 173.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 123.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 173.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 123.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 123.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 173.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 123.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 123.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 173.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 173.9 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 173.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 123.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 173.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 123.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 245.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 123.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 173.9 |
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) |
||
---|---|---|
4.30 | 0.00 | -0.00 |
0.00 | 4.30 | 0.00 |
-0.00 | 0.00 | 4.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
26.04 | 0.00 | -0.00 |
0.00 | 26.04 | 0.00 |
-0.00 | 0.00 | 26.04 |
Polycrystalline dielectric constant
εpoly∞
4.30
|
Polycrystalline dielectric constant
εpoly
26.04
|
Refractive Index n2.07 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Pb_d O F |
Final Energy/Atom-7.6000 eV |
Corrected Energy-218.4184 eV
-218.4184 eV = -212.8001 eV (uncorrected energy) - 5.6183 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)