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-2.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb9S4F39 + SF4 + Sb2S19F12 + N2 |
Band Gap3.327 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 269.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 269.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 174.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 240.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 150.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 174.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 269.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 149.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 149.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 269.9 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 174.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 149.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 149.9 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 150.2 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 150.2 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 192.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 240.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 269.9 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 192.2 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 240.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 269.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 269.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 269.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 174.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 120.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 149.9 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 192.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 269.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 174.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 240.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 269.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 174.8 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 192.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 90.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 269.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 269.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 174.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 120.3 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 150.2 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 269.9 |
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 |
---|---|---|---|
As(IF3)2 (mp-558244) | 0.3996 | 0.000 | 3 |
BaSb2F12 (mp-861962) | 0.4299 | 0.009 | 3 |
BaSb2F12 (mp-554765) | 0.3978 | 0.000 | 3 |
Rh(OF3)2 (mp-19790) | 0.3900 | 0.000 | 3 |
As2HPbF13 (mp-758957) | 0.4501 | 0.000 | 4 |
SbSe(BrF2)3 (mp-561328) | 0.4163 | 0.000 | 4 |
TeAs(BrF2)3 (mp-557570) | 0.3255 | 0.026 | 4 |
AsS(IF3)2 (mp-557628) | 0.4202 | 0.000 | 4 |
AsSe(ClF2)3 (mp-554706) | 0.4032 | 0.000 | 4 |
MoF5 (mvc-3781) | 0.6248 | 0.042 | 2 |
BiF5 (mvc-3518) | 0.6049 | 0.004 | 2 |
UF6 (mp-672341) | 0.5629 | 0.004 | 2 |
SbF4 (mp-556425) | 0.4535 | 0.000 | 2 |
SbF5 (mvc-3453) | 0.6072 | 0.000 | 2 |
Sb2RuC6(OF2)6 (mp-6891) | 0.6491 | 0.091 | 5 |
Sb2OsC6(OF2)6 (mp-6880) | 0.6470 | 0.078 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.5672 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.6352 | 0.084 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.6371 | 0.092 | 5 |
Sb2Te3MoC4(OF3)4 (mp-579505) | 0.6861 | 0.251 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb S N F |
Final Energy/Atom-4.7085 eV |
Corrected Energy-365.2115 eV
Uncorrected energy = -339.0115 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.462 eV/atom x 48.0 atoms) = -22.1760 eV
Corrected energy = -365.2115 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)