Final Magnetic Moment0.005 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-1.565 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.873 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.000 | 181.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.001 | 104.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.001 | 148.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 181.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 209.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.002 | 181.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.003 | 104.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.005 | 148.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.006 | 181.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.010 | 209.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.012 | 209.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.019 | 181.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.021 | 148.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.025 | 209.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.026 | 104.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.027 | 148.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.028 | 181.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.049 | 148.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.049 | 181.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.068 | 181.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.132 | 209.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.160 | 148.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.161 | 209.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.207 | 148.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.210 | 181.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 17 | 17 | 0 | 0 | 0 |
17 | 33 | 17 | 0 | 0 | 0 |
17 | 17 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
44.7 | -14.8 | -14.8 | 0 | 0 | 0 |
-14.8 | 44.7 | -14.8 | 0 | 0 | 0 |
-14.8 | -14.8 | 44.7 | 0 | 0 | 0 |
0 | 0 | 0 | 81.9 | 0 | 0 |
0 | 0 | 0 | 0 | 81.9 | 0 |
0 | 0 | 0 | 0 | 0 | 81.9 |
Shear Modulus GV11 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAuCl3 (mp-23026) | 0.0273 | 0.071 | 3 |
FeBiO3 (mp-561388) | 0.0272 | 0.255 | 3 |
Mn2Co2C (mp-20441) | 0.0269 | 0.117 | 3 |
KCuF3 (mp-5566) | 0.0235 | 0.000 | 3 |
CeAlO3 (mp-1000487) | 0.0262 | 0.019 | 3 |
Sr6Sn2NO (mp-989540) | 0.0047 | 0.000 | 4 |
Rb2NaBiCl6 (mp-989520) | 0.0052 | 0.000 | 4 |
Ba2NbVO6 (mp-1078969) | 0.0031 | 0.000 | 4 |
La2HfNiO6 (mp-1078675) | 0.0037 | 0.188 | 4 |
Ba2CrMoO6 (mp-1079901) | 0.0000 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.0299 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0299 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0299 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.0299 | 0.378 | 2 |
Ba3Bi2 (mp-1013736) | 0.0299 | 0.388 | 2 |
BaLaMgTaO6 (mp-40251) | 0.0488 | 0.080 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0197 | 0.096 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0379 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0114 | 0.249 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0436 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7341 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Tl_d In_d Cl |
Final Energy/Atom-3.2555 eV |
Corrected Energy-32.5552 eV
-32.5552 eV = -32.5552 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)