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-0.770 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.324 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. |
Density3.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(CrS2)2 + ZnS + Cr |
Band Gap0.024 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 MauguinP43m [215] |
HallP 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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%)
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 |
---|---|---|---|
Zn3CrSe4 (mp-1095028) | 0.0058 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0074 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0211 | 0.000 | 3 |
BeSiN2 (mp-15704) | 0.0214 | 0.001 | 3 |
GaCuS2 (mp-5238) | 0.0211 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0340 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0262 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0350 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0206 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0717 | 0.035 | 4 |
ZrO (mp-33088) | 0.0175 | 0.424 | 2 |
CoO (mp-557513) | 0.0175 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0175 | 1.083 | 2 |
CuS (mp-760381) | 0.0155 | 0.013 | 2 |
CoO (mp-24864) | 0.0175 | 0.000 | 2 |
Si (mp-149) | 0.0175 | 0.000 | 1 |
Sn (mp-117) | 0.0175 | 0.000 | 1 |
C (mp-66) | 0.0175 | 0.136 | 1 |
Ge (mp-32) | 0.0175 | 0.000 | 1 |
Se (mp-12771) | 0.0175 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cr_pv S |
Final Energy/Atom-4.1857 eV |
Corrected Energy-35.4973 eV
Uncorrected energy = -33.4853 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -35.4973 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)