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-2.814 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.423 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 161.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 142.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 214.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 214.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 161.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 145.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 214.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 232.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 71.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 214.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 71.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.2 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 214.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 136.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 160.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 214.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 232.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 71.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 285.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 143.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 214.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 214.3 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 71.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 145.1 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 214.3 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 285.8 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 214.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 232.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 116.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 232.2 |
Si (mp-149) | <1 0 0> | <0 1 0> | 214.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 232.2 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 232.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 116.1 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 160.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 232.2 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 232.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 232.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 214.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 214.3 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 232.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 285.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 285.8 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 214.3 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 214.3 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 232.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsSb3F16 (mp-683925) | 0.4269 | 0.000 | 3 |
Sb3(BrF8)2 (mp-27318) | 0.3631 | 0.000 | 3 |
Ta2Hg2F11 (mp-581413) | 0.4293 | 0.000 | 3 |
RbCrF5 (mp-645979) | 0.4475 | 0.041 | 3 |
Sb2ClF17 (mp-559349) | 0.4315 | 0.000 | 3 |
Sb4Au(Xe2F11)2 (mp-554574) | 0.5409 | 0.000 | 4 |
Sb2SNF11 (mp-560450) | 0.3764 | 0.067 | 4 |
Te6Mo(OF5)6 (mp-556854) | 0.5933 | 0.014 | 4 |
ReTe5O6F25 (mp-649177) | 0.5571 | 0.026 | 4 |
BaTiOF4 (mp-16915) | 0.5177 | 0.000 | 4 |
VF5 (mvc-14312) | 0.4875 | 0.065 | 2 |
CrF5 (mvc-14215) | 0.4829 | 0.071 | 2 |
CrF5 (mp-639662) | 0.4865 | 0.000 | 2 |
VF5 (mp-765273) | 0.4502 | 0.007 | 2 |
VF5 (mp-765241) | 0.4337 | 0.005 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.4232 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.5970 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6053 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.5975 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.6247 | 0.242 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6359 | 0.108 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb F |
Final Energy/Atom-4.5840 eV |
Corrected Energy-277.0325 eV
Uncorrected energy = -256.7045 eV
Composition-based energy adjustment (-0.462 eV/atom x 44.0 atoms) = -20.3280 eV
Corrected energy = -277.0325 eV
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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)