Final Magnetic Moment0.857 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSCl4 + CsCl + SF6 + Cl2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 213.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 184.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 184.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 213.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 213.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 106.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 184.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 184.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 151.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 184.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 151.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 184.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 213.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 184.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 106.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 151.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 184.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 49 | 49 | 0 | 0 | 0 |
49 | 34 | 49 | 0 | 0 | 0 |
49 | 49 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-41.3 | 24.4 | 24.4 | -0.0 | -0.0 | 0.0 |
24.4 | -41.3 | 24.4 | 0.0 | -0.0 | 0.0 |
24.4 | 24.4 | -41.3 | -0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | -0.0 | 374.2 | 0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | 0.0 | 374.2 | -0.0 |
0.0 | 0.0 | 0.0 | -0.0 | -0.0 | 374.2 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy-6.24 |
Poisson's Ratio0.48 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs3CeF6 (mp-632715) | 0.0039 | 0.000 | 3 |
K3MoF6 (mp-553896) | 0.1084 | 0.000 | 3 |
Co(N2Cl)3 (mp-1080142) | 0.0405 | 2.499 | 3 |
K3MoF6 (mp-642159) | 0.1028 | 0.000 | 3 |
CsTlF3 (mp-1078203) | 0.0918 | 0.000 | 3 |
Cs2KInF6 (mp-989639) | 0.0055 | 0.000 | 4 |
Cs2NaInH6 (mp-989610) | 0.0053 | 0.000 | 4 |
Cs2KMoF6 (mp-557133) | 0.0005 | 0.000 | 4 |
Cs2NaFeF6 (mp-556320) | 0.0025 | 0.003 | 4 |
Cs2KMoF6 (mp-689441) | 0.0040 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.6359 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.6359 | 0.416 | 2 |
Fe4N (mp-535) | 0.6359 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.6359 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.6359 | 0.378 | 2 |
K2NaNb(OF2)2 (mp-684816) | 0.2918 | 0.089 | 5 |
K2NaVOF5 (mp-690635) | 0.3784 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.3986 | 0.020 | 5 |
BaSrLaBiO6 (mp-40802) | 0.3804 | 0.309 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.3391 | 0.006 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7483 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv S Cl F |
Final Energy/Atom-2.8008 eV |
Corrected Energy-28.6714 eV
-28.6714 eV = -28.0080 eV (uncorrected energy) - 0.6635 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)