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-1.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbXeF7 + O2 |
Band Gap2.084 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 219.7 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 280.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 312.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 296.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 312.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 219.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 187.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 312.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 312.3 |
C (mp-66) | <1 1 0> | <1 0 1> | 197.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 93.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 73.2 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 98.9 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 98.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 293.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 93.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 259.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 312.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 219.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 280.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 219.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 219.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 280.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 280.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 280.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 73.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 296.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 219.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 293.0 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 280.8 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 280.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 -1> | 93.6 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 187.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 187.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 312.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 280.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 73.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 296.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.2 |
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 |
---|---|---|---|
BaSb2F12 (mp-861962) | 0.5401 | 0.009 | 3 |
AsPbF7 (mp-29992) | 0.5336 | 0.000 | 3 |
Pt(SCl4)2 (mp-28721) | 0.4429 | 0.000 | 3 |
Ge(SF6)2 (mp-28291) | 0.4952 | 0.000 | 3 |
USCl9 (mp-28103) | 0.4783 | 0.014 | 3 |
SbSNF6 (mp-683956) | 0.6041 | 0.101 | 4 |
VN2(Cl3O)2 (mp-631589) | 0.4920 | 0.115 | 4 |
AsSe(ClF2)3 (mp-554706) | 0.5536 | 0.000 | 4 |
TeAs(ClF2)3 (mp-556325) | 0.6000 | 0.000 | 4 |
AsS(ClF2)3 (mp-556705) | 0.4231 | 0.000 | 4 |
SeBr4 (mp-651332) | 0.6207 | 0.000 | 2 |
TeI4 (mp-567914) | 0.6212 | 0.007 | 2 |
TeCl4 (mp-569561) | 0.6629 | 0.000 | 2 |
SeCl4 (mp-667320) | 0.6774 | 0.014 | 2 |
SbF4 (mp-556425) | 0.5948 | 0.000 | 2 |
K2PtN4(ClO4)2 (mp-669540) | 0.7408 | 0.034 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Xe O F |
Final Energy/Atom-3.5026 eV |
Corrected Energy-172.5459 eV
Uncorrected energy = -154.1139 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 28.0 atoms) = -12.9360 eV
Corrected energy = -172.5459 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)