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-2.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbF4 + SF4 + Sb9S4F39 + CF4 |
Band Gap4.441 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <1 1 0> | <1 0 0> | 102.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 102.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 166.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 257.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 204.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 257.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 166.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 257.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 257.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 204.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 166.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 128.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 102.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 166.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 204.5 |
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 |
---|---|---|---|
Al(HO)3 (mp-37836) | 0.6036 | 0.032 | 3 |
Al(HO)3 (mp-554883) | 0.6474 | 0.030 | 3 |
Al(HO)3 (mp-626502) | 0.6652 | 0.025 | 3 |
Al(HO)3 (mp-625774) | 0.5581 | 0.038 | 3 |
Al(HO)3 (mp-625762) | 0.5841 | 0.047 | 3 |
PH3NF5 (mp-722832) | 0.6772 | 0.000 | 4 |
AlH15N5Cl3 (mp-699469) | 0.6871 | 0.000 | 4 |
GeH10(N2F3)2 (mp-695936) | 0.6504 | 0.069 | 4 |
As2H3CF9 (mp-556083) | 0.5504 | 0.171 | 4 |
AsCSF11 (mp-561235) | 0.2452 | 0.092 | 4 |
H18RuC6(SCl)3 (mp-759409) | 0.4612 | 0.057 | 5 |
AsCSCl2F9 (mp-561244) | 0.4657 | 0.075 | 5 |
SbCSCl2F9 (mp-557900) | 0.4139 | 0.036 | 5 |
FeCoH18(NCl)6 (mp-24447) | 0.6124 | 0.000 | 5 |
CoP2H18(NF2)6 (mp-743593) | 0.6005 | 0.037 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.6263 | 0.118 | 6 |
SbH3CSCl6O (mp-561214) | 0.5702 | 0.120 | 6 |
ZnCrH15N5Cl4F (mp-744625) | 0.7473 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb C S F |
Final Energy/Atom-4.5875 eV |
Corrected Energy-259.5547 eV
-259.5547 eV = -256.9009 eV (uncorrected energy) - 2.6538 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)