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-3.585 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.807 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 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 114.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 228.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 161.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 114.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 139.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 139.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 114.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 161.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.3 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 228.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 242.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 228.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 114.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 161.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 114.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 161.3 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 228.2 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 228.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 161.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 139.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 242.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 114.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 242.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | -2 | -2 | 0 | 0 | 0 |
-2 | 62 | -2 | 0 | 0 | 0 |
-2 | -2 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.3 | 0.7 | 0.7 | 0.0 | 0.0 | -0.0 |
0.7 | 16.3 | 0.7 | 0.0 | 0.0 | 0.0 |
0.7 | 0.7 | 16.3 | 0.0 | 0.0 | 0.0 |
0.0 | 0.0 | 0.0 | 34.3 | 0.0 | 0.0 |
0.0 | 0.0 | 0.0 | 0.0 | 34.3 | 0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 34.3 |
Shear Modulus GV30 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio-0.02 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.32 | -0.00 | 0.00 |
-0.00 | 2.32 | 0.00 |
0.00 | 0.00 | 2.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.00 | -0.00 | 0.00 |
-0.00 | 8.00 | 0.00 |
0.00 | 0.00 | 8.00 |
Polycrystalline dielectric constant
εpoly∞
2.32
|
Polycrystalline dielectric constant
εpoly
8.00
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu3WO6 (mp-770564) | 0.0148 | 0.079 | 3 |
K3WF6 (mp-555403) | 0.0074 | 0.000 | 3 |
K3MoF6 (mp-553896) | 0.0359 | 0.000 | 3 |
K3MoF6 (mp-642159) | 0.0417 | 0.000 | 3 |
Rb3CeF6 (mp-1078913) | 0.0423 | 0.034 | 3 |
Cs2NaMgF6 (mp-989568) | 0.0025 | 0.000 | 4 |
Rb2NaFeF6 (mp-620828) | 0.0039 | 0.000 | 4 |
Cs2RbBiF6 (mp-559695) | 0.0023 | 0.000 | 4 |
Rb2NaFeF6 (mp-558078) | 0.0026 | 0.000 | 4 |
NaPb2IO6 (mp-1080753) | 0.0024 | 0.025 | 4 |
Ca3Sb2 (mp-1013546) | 0.4953 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.4953 | 0.409 | 2 |
Fe4N (mp-535) | 0.4953 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.4953 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.4953 | 0.378 | 2 |
K2NaNb(OF2)2 (mp-684816) | 0.2799 | 0.089 | 5 |
BaLiPrTeO6 (mp-41219) | 0.3214 | 0.070 | 5 |
BaSrLaBiO6 (mp-40802) | 0.2365 | 0.290 | 5 |
BaLiLaTeO6 (mp-40189) | 0.3076 | 0.031 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.2378 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Na_pv Sc_sv F |
Final Energy/Atom-5.3809 eV |
Corrected Energy-53.8087 eV
-53.8087 eV = -53.8087 eV (uncorrected energy)
|
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)