Final Magnetic Moment1.857 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.680 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density7.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3S4 + US2 + Cr |
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 MauguinC2/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 250.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 172.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 258.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 250.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 219.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 258.2 |
C (mp-66) | <1 1 1> | <0 1 0> | 133.5 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 125.2 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 152.3 |
InP (mp-20351) | <1 1 1> | <1 0 -1> | 125.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 125.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 258.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 86.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 219.3 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 152.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 250.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 258.2 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 250.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 -1> | 250.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 86.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 -1> | 183.0 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 172.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 133.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 258.2 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 152.3 |
Al2O3 (mp-1143) | <1 1 0> | <0 0 1> | 109.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 258.2 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 152.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 258.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 86.1 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cr_pv S |
Final Energy/Atom-7.7963 eV |
Corrected Energy-211.2547 eV
Uncorrected energy = -202.7037 eV
Composition-based energy adjustment (-0.503 eV/atom x 17.0 atoms) = -8.5510 eV
Corrected energy = -211.2547 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)