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-3.055 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.967 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†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 107.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 132.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 215.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 132.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 304.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 107.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 107.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 132.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 228.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 304.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 304.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 304.9 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 228.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 107.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 215.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 304.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 132.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 132.0 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 152.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 264.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 215.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 152.4 |
Au (mp-81) | <1 0 0> | <1 1 1> | 264.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 107.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.2 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 132.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 76.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 304.9 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 228.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 304.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 107.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 304.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 228.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-5 | 9 | 9 | 0 | 0 | 0 |
9 | -5 | 9 | 0 | 0 | 0 |
9 | 9 | -5 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-22.9 | 50.2 | 50.2 | 0 | 0 | 0 |
50.2 | -22.9 | 50.2 | 0 | 0 | 0 |
50.2 | 50.2 | -22.9 | 0 | 0 | 0 |
0 | 0 | 0 | 88.6 | 0 | 0 |
0 | 0 | 0 | 0 | 88.6 | 0 |
0 | 0 | 0 | 0 | 0 | 88.6 |
Shear Modulus GV4 GPa |
Bulk Modulus KV4 GPa |
Shear Modulus GR-189 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH-92 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy-5.11 |
Poisson's Ratio-1.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.95 | -0.00 | -0.00 |
-0.00 | 1.95 | -0.00 |
-0.00 | -0.00 | 1.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.98 | -0.00 | -0.00 |
-0.00 | 5.98 | -0.00 |
-0.00 | -0.00 | 5.98 |
Polycrystalline dielectric constant
εpoly∞
1.95
|
Polycrystalline dielectric constant
εpoly
5.98
|
Refractive Index n1.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2CoF6 (mp-650864) | 0.0051 | 0.000 | 3 |
Cs2PdF6 (mp-504729) | 0.0303 | 0.000 | 3 |
Rb2NiF6 (mp-556417) | 0.0092 | 0.000 | 3 |
Rb2MnF6 (mp-614121) | 0.0351 | 0.000 | 3 |
K2SiF6 (mp-3042) | 0.0346 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.5976 | 0.000 | 4 |
Cs2TlSiH6 (mp-989560) | 0.7299 | 0.013 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6459 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.5269 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6495 | 0.047 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ge_d F |
Final Energy/Atom-4.7413 eV |
Corrected Energy-42.6718 eV
-42.6718 eV = -42.6718 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)