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 / Atom0.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density1.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS |
Band Gap2.338 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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 127.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 254.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 127.5 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 254.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 254.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 254.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 127.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 254.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 127.5 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 157.7 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 157.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 254.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 254.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 254.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 127.5 |
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 |
---|---|---|---|
SeN (mp-542635) | 0.5278 | 0.622 | 2 |
SN (mp-542738) | 0.4857 | 0.251 | 2 |
SN (mp-555136) | 0.5073 | 0.252 | 2 |
SeN (mp-574424) | 0.4747 | 0.623 | 2 |
SN (mp-235) | 0.6032 | 0.244 | 2 |
S (mp-561370) | 0.2093 | 0.028 | 1 |
S (mp-557376) | 0.1997 | 0.032 | 1 |
S (mp-561513) | 0.2132 | 0.019 | 1 |
S (mp-583072) | 0.1601 | 0.028 | 1 |
S (mp-555915) | 0.2099 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S |
Final Energy/Atom-4.0993 eV |
Corrected Energy-295.1476 eV
-295.1476 eV = -295.1476 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)