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 / Atom-0.794 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.894 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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KGaS2 (mp-17650) | 0.1800 | 0.000 | 3 |
KGaTe2 (mp-17965) | 0.0794 | 0.000 | 3 |
RbInS2 (mp-601861) | 0.1560 | 0.000 | 3 |
AlTlSe2 (mp-863762) | 0.2063 | 0.000 | 3 |
RbInSe2 (mp-31309) | 0.1528 | 0.000 | 3 |
K6Cd4Sn3Se13 (mp-6296) | 0.6094 | 0.031 | 4 |
CsAgPSe3 (mp-865980) | 0.6886 | 0.000 | 4 |
K2AgSbS4 (mp-553923) | 0.6642 | 0.013 | 4 |
Rb2AgSbS4 (mp-557540) | 0.5912 | 0.000 | 4 |
CdCl2 (mp-632403) | 0.7400 | 0.064 | 2 |
GeS2 (mp-622213) | 0.7457 | 0.049 | 2 |
CuS2 (mp-850099) | 0.5353 | 0.537 | 2 |
GeSe2 (mp-540625) | 0.7375 | 0.021 | 2 |
AgI2 (mp-33154) | 0.7374 | 0.137 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Al Te |
Final Energy/Atom-3.5792 eV |
Corrected Energy-114.5339 eV
-114.5339 eV = -114.5339 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)