Final Magnetic Moment0.022 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-1.843 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.196 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. |
Density7.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbSe + Se |
Band Gap0.000 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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] |
---|---|---|---|
PbS (mp-21276) | <1 1 1> | <0 0 1> | 121.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 243.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 121.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 171.4 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 243.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 243.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 121.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 171.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 121.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 171.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 171.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 121.8 |
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 |
---|---|---|---|
Li2V3O6 (mp-762271) | 0.2646 | 0.050 | 3 |
Sc6N2O5 (mp-773588) | 0.2459 | 0.023 | 3 |
Li2Ti3O6 (mp-760539) | 0.2706 | 0.064 | 3 |
Li2(FeO2)3 (mp-763691) | 0.3664 | 0.283 | 3 |
Li2Ti3O6 (mp-758089) | 0.3324 | 0.035 | 3 |
Li4Ti3V3O12 (mp-763632) | 0.2690 | 0.065 | 4 |
Li2MnCr2O6 (mp-850919) | 0.3011 | 0.056 | 4 |
Li2Cr2FeO6 (mp-782636) | 0.3143 | 0.804 | 4 |
Li4V3Cr3O12 (mp-850080) | 0.3159 | 0.053 | 4 |
Li2Ti(FeO3)2 (mp-762684) | 0.2991 | 0.246 | 4 |
Ni6O7 (mp-767815) | 0.3503 | 0.047 | 2 |
V6C5 (mp-28731) | 0.2998 | 0.000 | 2 |
Fe7O8 (mp-715333) | 0.3799 | 0.064 | 2 |
Nb6C5 (mp-2760) | 0.2217 | 0.000 | 2 |
Ni6Cl7 (mp-1022720) | 0.3121 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6200 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Se |
Final Energy/Atom-4.3827 eV |
Corrected Energy-385.6818 eV
-385.6818 eV = -385.6818 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)