Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.017 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.120 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 222.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.4 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 257.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 209.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 296.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 222.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 209.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 209.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 296.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 105.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.0 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 296.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 222.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 296.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 222.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 222.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 296.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 296.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 296.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 74.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 37 | 37 | 0 | 0 | 0 |
37 | 98 | 37 | 0 | 0 | 0 |
37 | 37 | 98 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -3.5 | -3.5 | 0.0 | -0.0 | -0.0 |
-3.5 | 12.8 | -3.5 | -0.0 | 0.0 | 0.0 |
-3.5 | -3.5 | 12.8 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 32.0 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 32.0 | -0.0 |
-0.0 | 0.0 | 0.0 | -0.0 | -0.0 | 32.0 |
Shear Modulus GV31 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.22 | -0.00 | -0.00 |
-0.00 | 2.22 | 0.00 |
-0.00 | 0.00 | 2.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.47 | -0.00 | -0.00 |
-0.00 | 7.47 | 0.00 |
-0.00 | 0.00 | 7.47 |
Polycrystalline dielectric constant
εpoly∞
2.22
|
Polycrystalline dielectric constant
εpoly
7.47
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu3WO6 (mp-770564) | 0.0126 | 0.079 | 3 |
K3WF6 (mp-555403) | 0.0097 | 0.000 | 3 |
K3MoF6 (mp-553896) | 0.0382 | 0.000 | 3 |
K3MoF6 (mp-642159) | 0.0440 | 0.000 | 3 |
Rb3CeF6 (mp-1078913) | 0.0399 | 0.034 | 3 |
Cs2NaMgF6 (mp-989568) | 0.0001 | 0.000 | 4 |
Cs2NaScF6 (mp-6204) | 0.0026 | 0.000 | 4 |
Cs2RbBiF6 (mp-559695) | 0.0007 | 0.000 | 4 |
K2LiAlH6 (mp-24411) | 0.0048 | 0.009 | 4 |
NaPb2IO6 (mp-1080753) | 0.0006 | 0.025 | 4 |
Ca3Sb2 (mp-1013546) | 0.4932 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.4932 | 0.409 | 2 |
Fe4N (mp-535) | 0.4932 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.4932 | 0.366 | 2 |
Sr3Sb2 (mp-1013583) | 0.4932 | 0.381 | 2 |
K2NaNb(OF2)2 (mp-684816) | 0.2804 | 0.089 | 5 |
BaLiPrTeO6 (mp-41219) | 0.3191 | 0.070 | 5 |
BaSrLaBiO6 (mp-40802) | 0.2342 | 0.290 | 5 |
BaLiLaTeO6 (mp-40189) | 0.3054 | 0.031 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.2366 | 0.006 | 5 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Rb_sv Na_pv Fe_pv F |
Final Energy/Atom-4.7705 eV |
Corrected Energy-52.7334 eV
Uncorrected energy = -47.7054 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -52.7334 eV
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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)