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-0.905 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbSCl9 + SCl + SbCl3 + N2 |
Band Gap1.808 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 274.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 182.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 91.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 194.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 194.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 274.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 274.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 274.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 274.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 274.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 194.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 182.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 256.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 274.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 91.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 182.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 91.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 182.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 91.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 182.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 274.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 274.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 194.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 274.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 274.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 194.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 274.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 256.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 256.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 157.5 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 182.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 274.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 274.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 274.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 194.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 182.7 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 274.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 274.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 274.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiVF6 (mp-766926) | 0.7126 | 0.044 | 3 |
Mn2O2F9 (mp-504690) | 0.6244 | 0.000 | 3 |
Sb2N5F11 (mp-542148) | 0.6299 | 0.000 | 3 |
SbOF3 (mp-757111) | 0.6334 | 0.009 | 3 |
Sb2BrF17 (mp-559807) | 0.6994 | 0.000 | 3 |
SbS5N5Cl6 (mp-647878) | 0.6315 | 0.161 | 4 |
GeClO2F5 (mp-557432) | 0.6007 | 0.000 | 4 |
SbSNF5 (mp-555255) | 0.5395 | 0.042 | 4 |
Sb2ClO2F11 (mp-558692) | 0.5955 | 0.000 | 4 |
NbSNCl6 (mp-608398) | 0.6383 | 0.091 | 4 |
VF4 (mp-863878) | 0.7118 | 0.041 | 2 |
VF4 (mp-766790) | 0.6822 | 0.046 | 2 |
Mn2F7 (mp-765923) | 0.6981 | 0.024 | 2 |
CrF4 (mp-704123) | 0.7221 | 0.000 | 2 |
V2F7 (mp-765242) | 0.7271 | 0.089 | 2 |
CoSb2S2(OF3)4 (mp-629319) | 0.4782 | 0.001 | 5 |
MgAs2S2(OF3)4 (mp-555121) | 0.5203 | 0.052 | 5 |
NiAs2S6(NF3)6 (mp-566281) | 0.5637 | 0.136 | 5 |
NiAs2S6(OF)12 (mp-566394) | 0.5550 | 0.020 | 5 |
MnAs2S2(OF3)4 (mp-562665) | 0.4966 | 0.040 | 5 |
ReAsC5SNO5F7 (mp-565400) | 0.6350 | 0.168 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb S N Cl |
Final Energy/Atom-3.3269 eV |
Corrected Energy-183.3637 eV
Uncorrected energy = -159.6917 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.614 eV/atom x 32.0 atoms) = -19.6480 eV
Corrected energy = -183.3637 eV
|
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)