Final Magnetic Moment0.001 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-1.559 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb7Se8F35 + SbSe5F6 + Sb2S19F12 + SeF4 + N2 |
Band Gap1.555 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Mg (mp-153) | <1 1 1> | <1 0 -1> | 183.6 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 183.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 183.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 172.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 183.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 172.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 172.9 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 218.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 172.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 172.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 172.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 183.6 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 218.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 -1> | 183.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 -1> | 183.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 -1> | 183.6 |
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 |
---|---|---|---|
K4N2O5 (mp-677509) | 0.5998 | 0.035 | 3 |
W(S4Cl3)2 (mp-28575) | 0.5364 | 0.000 | 3 |
As2S2F3 (mp-27717) | 0.6693 | 0.070 | 3 |
Sb2S19F12 (mp-723419) | 0.6952 | 0.000 | 3 |
K3NO3 (mp-28111) | 0.6083 | 0.000 | 3 |
AsS3(NF3)2 (mp-554289) | 0.2645 | 0.062 | 4 |
As2S3(NF6)2 (mp-541204) | 0.3273 | 0.051 | 4 |
As2Se3(NF6)2 (mp-541401) | 0.3748 | 0.105 | 4 |
AsSe3(NF3)2 (mp-556763) | 0.1918 | 0.152 | 4 |
AsS3(NF3)2 (mp-560042) | 0.2848 | 0.050 | 4 |
Mn2F7 (mp-765941) | 0.7487 | 0.033 | 2 |
Te4As2S5(OF6)2 (mp-651154) | 0.4601 | 0.111 | 5 |
Te4As2S(OF6)2 (mp-561487) | 0.5382 | 0.116 | 5 |
Te4As2S(OF6)2 (mp-557791) | 0.5149 | 0.111 | 5 |
As2Se2S(NF6)2 (mp-541335) | 0.3753 | 0.083 | 5 |
AsSe2S(NF3)2 (mp-560986) | 0.1772 | 0.083 | 5 |
CdAs2S18N12(OF2)6 (mp-557010) | 0.6241 | 0.146 | 6 |
AsSeS2N2ClF6 (mp-561321) | 0.2727 | 0.065 | 6 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.5192 | 0.075 | 6 |
NbSe2SN2ClF6 (mp-560589) | 0.4385 | 0.061 | 6 |
FeH2C4N4Cl6O (mp-743856) | 0.5915 | 1.272 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Se S N F |
Final Energy/Atom-4.8112 eV |
Corrected Energy-467.1803 eV
-467.1803 eV = -461.8727 eV (uncorrected energy) - 5.3077 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)