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-2.069 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + CF4 + SbF3 + C + Os |
Band Gap3.674 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiC (mp-7631) | <0 0 1> | <1 0 1> | 199.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 288.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 175.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 175.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 174.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 192.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 175.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.5 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 199.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 174.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 199.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 174.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 174.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 288.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.1 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 199.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 288.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 288.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 174.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 96.1 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 199.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 174.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 199.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 174.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 288.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 96.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 199.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 288.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 174.5 |
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 |
---|---|---|---|
SbXe2F9 (mp-29904) | 0.4171 | 0.000 | 3 |
SbKrF7 (mp-30011) | 0.3294 | 0.000 | 3 |
BiKrF7 (mp-30012) | 0.4175 | 0.000 | 3 |
RuXeF7 (mp-27288) | 0.3455 | 0.000 | 3 |
AsXe2F9 (mp-637062) | 0.4304 | 0.000 | 3 |
ReH(CO)4 (mp-705527) | 0.5071 | 0.272 | 4 |
SbTe(IF2)3 (mp-554942) | 0.4894 | 0.043 | 4 |
MgAs2(XeF5)4 (mp-555546) | 0.5040 | 0.000 | 4 |
CuSb2(XeF8)2 (mp-606617) | 0.4306 | 0.000 | 4 |
Sb2SNF11 (mp-560450) | 0.4966 | 0.067 | 4 |
TaF5 (mp-561197) | 0.5358 | 0.000 | 2 |
TiF4 (mp-28974) | 0.5495 | 0.000 | 2 |
VF5 (mp-765273) | 0.4988 | 0.007 | 2 |
VF5 (mp-765218) | 0.5190 | 0.013 | 2 |
NbF5 (mp-18687) | 0.5398 | 0.000 | 2 |
MnTeC5O6F5 (mp-650943) | 0.3672 | 0.493 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.3970 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.3633 | 0.084 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.3647 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.3418 | 0.237 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.4032 | 0.108 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6630 | 0.250 | 6 |
ReAsC5SNO5F7 (mp-565400) | 0.5761 | 0.170 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Os_pv C O F |
Final Energy/Atom-6.0003 eV |
Corrected Energy-563.2642 eV
-563.2642 eV = -552.0276 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)