Final Magnetic Moment0.001 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-1.861 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.052 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 165.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 165.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 234.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 165.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 165.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 165.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 165.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 234.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 117.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 117.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 234.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 234.5 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 165.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 165.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 165.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 117.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 234.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 117.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 165.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 165.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 165.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 165.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 165.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 12 | 12 | 0 | 0 | 0 |
12 | 34 | 12 | 0 | 0 | 0 |
12 | 12 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.2 | -8.9 | -8.9 | 0.0 | -0.0 | 0.0 |
-8.9 | 35.2 | -8.9 | -0.0 | 0.0 | -0.0 |
-8.9 | -8.9 | 35.2 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 152.8 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 152.8 | -0.0 |
0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 152.8 |
Shear Modulus GV8 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsEuCl3 (mp-1068377) | 0.0693 | 0.003 | 3 |
LiUO3 (mp-545712) | 0.0662 | 0.209 | 3 |
Fe(NF2)3 (mp-1079464) | 0.0709 | 1.396 | 3 |
Al(NF2)3 (mp-1079140) | 0.0137 | 1.490 | 3 |
BaBiO3 (mp-23438) | 0.0249 | 0.024 | 3 |
Cs2NaSrF6 (mp-989574) | 0.0027 | 0.022 | 4 |
Cs2CaSnCl6 (mp-989570) | 0.0022 | 0.015 | 4 |
Cs2NaPbF6 (mp-989556) | 0.0060 | 0.000 | 4 |
Cs2LiInBr6 (mp-989405) | 0.0097 | 0.000 | 4 |
ReTc(SnO3)2 (mp-1078950) | 0.0085 | 0.340 | 4 |
Ba3Bi2 (mp-1013736) | 0.0791 | 0.388 | 2 |
Fe2O3 (mp-1068212) | 0.0687 | 0.838 | 2 |
Fe4P (mp-20885) | 0.0784 | 0.698 | 2 |
Sr3As2 (mp-1013559) | 0.0791 | 0.370 | 2 |
Ba3As2 (mp-1013560) | 0.0791 | 0.415 | 2 |
BaLaTaZnO6 (mp-42054) | 0.0348 | 0.120 | 5 |
BaLaMgTaO6 (mp-40251) | 0.0027 | 0.080 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0317 | 0.095 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0137 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0400 | 0.007 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7289 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv Sb Cl |
Final Energy/Atom-3.3602 eV |
Corrected Energy-33.6020 eV
-33.6020 eV = -33.6020 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)