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 / Atom0.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe |
Band Gap1.582 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <0 0 1> | 194.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 126.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 151.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 253.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 151.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 291.3 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 172.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 291.3 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 151.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 233.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 291.3 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 151.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 291.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 253.6 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 126.8 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 151.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 291.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 291.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 253.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 291.3 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 151.7 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 126.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 158.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 116.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 116.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 253.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 97.1 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 194.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 126.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 158.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 291.3 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 291.3 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 116.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 291.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 291.3 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 291.3 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 233.2 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 291.3 |
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) | 0.5015 | 0.622 | 2 |
SN (mp-542738) | 0.4056 | 0.251 | 2 |
SN (mp-555136) | 0.4330 | 0.252 | 2 |
SeN (mp-574424) | 0.4782 | 0.623 | 2 |
SN (mp-235) | 0.6110 | 0.244 | 2 |
Se (mp-542605) | 0.2168 | 0.006 | 1 |
S (mp-557488) | 0.2797 | 0.017 | 1 |
S (mp-557869) | 0.3085 | 0.001 | 1 |
S (mp-558014) | 0.2750 | 0.014 | 1 |
S (mp-558964) | 0.3011 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se |
Final Energy/Atom-3.4895 eV |
Corrected Energy-111.6648 eV
-111.6648 eV = -111.6648 eV (uncorrected energy)
|
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)