Final Magnetic Moment0.013 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-0.539 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.135 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 213.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 213.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 213.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 133.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 106.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 213.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 133.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 213.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 133.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 213.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReSeCl (mp-676712) | 0.6133 | 0.000 | 3 |
Cs4Tc6S13 (mp-579058) | 0.5856 | 0.000 | 3 |
Rb4Re6S13 (mp-541057) | 0.6393 | 0.000 | 3 |
Cs4Re6S13 (mp-652494) | 0.6246 | 0.000 | 3 |
Rb4Tc6S13 (mp-14858) | 0.6351 | 0.000 | 3 |
TlRe6Se8Cl3 (mp-23635) | 0.6841 | 0.000 | 4 |
K2Rb2Re6S13 (mp-650124) | 0.6494 | 0.003 | 4 |
TlRe3(Se2Cl)2 (mp-23144) | 0.6393 | 0.001 | 4 |
CsRe6S8Br3 (mp-669564) | 0.2612 | 0.006 | 4 |
W3Br8 (mp-27765) | 0.7489 | 0.063 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Re_pv Se I |
Final Energy/Atom-6.5443 eV |
Corrected Energy-490.8387 eV
Uncorrected energy = -471.1867 eV
Composition-based energy adjustment (-0.379 eV/atom x 12.0 atoms) = -4.5480 eV
Composition-based energy adjustment (-0.472 eV/atom x 32.0 atoms) = -15.1040 eV
Corrected energy = -490.8387 eV
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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)