Final Magnetic Moment0.443 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2S5 + Li3Cr2(PS4)3 + Cr5S8 + P2S7 |
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 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 113.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 113.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 194.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 113.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 194.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 194.8 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 194.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 113.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 113.8 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 194.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 -1> | 194.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 194.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 113.8 |
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 |
---|---|---|---|
NaInI4 (mp-28570) | 0.7412 | 0.000 | 3 |
CrPS4 (mp-542096) | 0.7188 | 0.129 | 3 |
In2(PSe3)3 (mp-686581) | 0.7439 | 0.000 | 3 |
Ti4P8S29 (mp-685300) | 0.6073 | 0.001 | 3 |
Cr2(PS4)3 (mp-778446) | 0.6130 | 0.103 | 3 |
Li3Cr2(PS4)3 (mp-778433) | 0.5353 | 0.000 | 4 |
K3Cr2(PS4)3 (mp-559251) | 0.7195 | 0.033 | 4 |
Na3Cr2(PS4)3 (mp-559281) | 0.4823 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cr_pv P S |
Final Energy/Atom-5.1861 eV |
Corrected Energy-405.2487 eV
-405.2487 eV = -373.4026 eV (uncorrected energy) - 31.8461 eV (MP Anion Correction)
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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)