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-1.970 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.829 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 | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 184.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 212.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 184.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 184.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 106.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 150.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 212.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 184.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 184.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 106.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 150.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 184.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 50 | 50 | 0 | 0 | 0 |
50 | 47 | 50 | 0 | 0 | 0 |
50 | 50 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-247.3 | 127.1 | 127.1 | -0.0 | 0.0 | 0.0 |
127.1 | -247.3 | 127.1 | 0.0 | -0.0 | -0.0 |
127.1 | 127.1 | -247.3 | 0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 64.1 | 0.0 | -0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 64.1 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | -0.0 | 64.1 |
Shear Modulus GV9 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR-4 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy-16.53 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsEuCl3 (mp-1068377) | 0.0422 | 0.007 | 3 |
LiUO3 (mp-545712) | 0.0422 | 0.208 | 3 |
Al(NF2)3 (mp-1079140) | 0.0184 | 1.832 | 3 |
KCuF3 (mp-5566) | 0.0417 | 0.000 | 3 |
CeAlO3 (mp-1000487) | 0.0452 | 0.015 | 3 |
Cs2AgAuCl6 (mp-568448) | 0.0060 | 0.055 | 4 |
Cs2LiLuCl6 (mp-570379) | 0.0010 | 0.000 | 4 |
Ba2MgUO6 (mp-13811) | 0.0057 | 0.000 | 4 |
Cs2NaUCl6 (mp-23108) | 0.0020 | 0.000 | 4 |
Ba2FeMoO6 (mp-906708) | 0.0057 | 0.003 | 4 |
Ca3Sb2 (mp-1013546) | 0.0488 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0488 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0488 | 0.366 | 2 |
Sr3Sb2 (mp-1013583) | 0.0488 | 0.381 | 2 |
Ni4N (mp-20839) | 0.0488 | 2.021 | 2 |
BaLaMgTaO6 (mp-40251) | 0.0294 | 0.080 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0000 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0393 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0184 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0086 | 0.247 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7320 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Li_sv In_d Cl |
Final Energy/Atom-3.3840 eV |
Corrected Energy-37.5241 eV
Uncorrected energy = -33.8401 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -37.5241 eV
|
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)