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-2.811 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.125 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%)
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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 1 0> | 262.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 262.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 262.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 185.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 262.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 278.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 278.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 131.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 262.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 278.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 160.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 278.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 278.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 131.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 160.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 278.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 185.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 262.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 262.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 262.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 131.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 262.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 131.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 160.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 160.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 185.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | -1 | -1 | 0 | 0 | 0 |
-1 | 85 | -1 | 0 | 0 | 0 |
-1 | -1 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | 0.1 | 0.1 | 0.0 | 0.0 | -0.0 |
0.1 | 11.7 | 0.1 | 0.0 | 0.0 | 0.0 |
0.1 | 0.1 | 11.7 | 0.0 | 0.0 | 0.0 |
0.0 | 0.0 | 0.0 | 51.2 | 0.0 | 0.0 |
0.0 | 0.0 | 0.0 | 0.0 | 51.2 | 0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 51.2 |
Shear Modulus GV29 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.14 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs3CeF6 (mp-632715) | 0.1186 | 0.000 | 3 |
Cs3TbF6 (mp-696965) | 0.0360 | 0.000 | 3 |
Ba3WO6 (mp-25172) | 0.1242 | 0.068 | 3 |
Li6Br3N (mp-27508) | 0.1939 | 0.070 | 3 |
Co(N2Cl)3 (mp-1080142) | 0.0754 | 2.499 | 3 |
Cs2RbInF6 (mp-989605) | 0.0089 | 0.000 | 4 |
KRb2TiF6 (mp-6074) | 0.0083 | 0.000 | 4 |
Cs2LiNF6 (mp-989536) | 0.0141 | 0.050 | 4 |
Cs2KRhF6 (mp-561561) | 0.0105 | 0.000 | 4 |
Cs2TlMoF6 (mp-560710) | 0.0132 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.7496 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.7496 | 0.409 | 2 |
Fe4N (mp-535) | 0.7496 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.7496 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.7496 | 0.378 | 2 |
K2NaNb(OF2)2 (mp-684816) | 0.3472 | 0.089 | 5 |
K2NaVOF5 (mp-690635) | 0.3779 | 0.000 | 5 |
Cs2KZrOF5 (mp-40143) | 0.3599 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.3602 | 0.020 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3936 | 0.006 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7223 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Tl_d In_d F |
Final Energy/Atom-4.3534 eV |
Corrected Energy-43.5341 eV
-43.5341 eV = -43.5341 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)