Final Magnetic Moment0.003 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-2.686 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2F7 + SbF4 |
Band Gap3.509 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] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 164.3 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 164.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 109.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 157.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 157.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 191.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 109.4 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 191.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 157.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 218.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 218.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb2XeF14 (mp-27290) | 0.5581 | 0.004 | 3 |
Ti14O7F60 (mp-685511) | 0.5840 | 0.177 | 3 |
Sb2Cl5F4 (mp-680240) | 0.5889 | 0.000 | 3 |
SbIF5 (mp-23403) | 0.5127 | 0.000 | 3 |
Sb7Se8F35 (mp-28684) | 0.4193 | 0.000 | 3 |
Sb2TeSeF10 (mp-557635) | 0.6382 | 0.089 | 4 |
AsXe2O4F9 (mp-672342) | 0.6255 | 0.319 | 4 |
Sb2IBr2F11 (mp-560928) | 0.6516 | 0.000 | 4 |
Tl4Fe(CN)6 (mp-654202) | 0.6632 | 0.107 | 4 |
SbMoOF9 (mp-567264) | 0.6185 | 0.000 | 4 |
Ge5F12 (mp-27342) | 0.6899 | 0.000 | 2 |
Sb7F29 (mp-29369) | 0.5829 | 0.000 | 2 |
SbF4 (mp-556425) | 0.7233 | 0.000 | 2 |
Sb4F15 (mp-28180) | 0.4453 | 0.001 | 2 |
Sb2F7 (mp-28062) | 0.5760 | 0.000 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.6874 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.7261 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.7218 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.7264 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.7249 | 0.242 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6809 | 0.108 | 6 |
FeSb2WC8Se2(O2F3)4 (mp-651106) | 0.7174 | 0.379 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb F |
Final Energy/Atom-4.6587 eV |
Corrected Energy-503.1351 eV
-503.1351 eV = -503.1351 eV (uncorrected energy)
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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)