Final Magnetic Moment0.035 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-1.201 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 188.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 217.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 108.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 217.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 217.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 108.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 188.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 217.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 108.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 188.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 217.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 217.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 154.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 154.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 188.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 217.8 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 108.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 108.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 108.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 154.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 108.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 188.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 217.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 108.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 108.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 7 | 7 | 0 | 0 | 0 |
7 | 27 | 7 | 0 | 0 | 0 |
7 | 7 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41.2 | -8.8 | -8.8 | -0.0 | 0.0 | 0.0 |
-8.8 | 41.2 | -8.8 | 0.0 | -0.0 | -0.0 |
-8.8 | -8.8 | 41.2 | 0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 37.7 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 37.7 | 0.0 |
0.0 | -0.0 | -0.0 | 0.0 | 0.0 | 37.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy1.23 |
Poisson's Ratio0.05 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsEuCl3 (mp-1068377) | 0.0312 | 0.007 | 3 |
FeBiO3 (mp-561388) | 0.0311 | 0.255 | 3 |
Mn2Co2C (mp-20441) | 0.0312 | 0.125 | 3 |
KCuF3 (mp-5566) | 0.0277 | 0.000 | 3 |
CeAlO3 (mp-1000487) | 0.0306 | 0.019 | 3 |
Cs2NaCaCl6 (mp-989644) | 0.0022 | 0.071 | 4 |
LiTl2InF6 (mp-989551) | 0.0019 | 0.000 | 4 |
Rb2NaBiCl6 (mp-989520) | 0.0008 | 0.000 | 4 |
Rb2NaBiF6 (mp-560037) | 0.0022 | 0.000 | 4 |
Ba2CrMoO6 (mp-1079920) | 0.0036 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.0342 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0342 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0342 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.0342 | 0.378 | 2 |
Ni4N (mp-20839) | 0.0342 | 2.019 | 2 |
BaLaMgTaO6 (mp-40251) | 0.0443 | 0.080 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0152 | 0.096 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0335 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0069 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0450 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7337 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Sn_d N O |
Final Energy/Atom-4.2360 eV |
Corrected Energy-43.0622 eV
-43.0622 eV = -42.3599 eV (uncorrected energy) - 0.7023 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)