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 / Atom0.044 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS |
Band Gap2.075 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
CdTe (mp-406) | <1 1 0> | <1 0 0> | 194.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 291.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 291.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 291.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 194.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 291.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 97.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 291.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 291.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 291.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 291.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 291.8 |
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 |
---|---|---|---|
SeN (mp-542635) | 0.6391 | 0.622 | 2 |
SN (mp-542738) | 0.5481 | 0.251 | 2 |
SN (mp-555136) | 0.5353 | 0.252 | 2 |
SeN (mp-574424) | 0.5766 | 0.623 | 2 |
SN (mp-235) | 0.5589 | 0.244 | 2 |
S (mp-561370) | 0.2439 | 0.028 | 1 |
S (mp-557376) | 0.2394 | 0.032 | 1 |
S (mp-583072) | 0.2765 | 0.028 | 1 |
S (mp-555915) | 0.2556 | 0.021 | 1 |
S (mp-556269) | 0.2920 | 0.037 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S |
Final Energy/Atom-4.0925 eV |
Corrected Energy-130.9590 eV
-130.9590 eV = -130.9590 eV (uncorrected energy)
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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)