Final Magnetic Moment1.007 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-1.952 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + CaCrO4 + CuO |
Band Gap0.286 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 MauguinP2/c [13] |
Hall-P 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 269.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 131.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 269.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 276.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 269.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 262.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 276.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 276.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 269.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 137.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 131.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 131.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 276.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 276.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 92.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 207.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 269.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 269.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 137.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 276.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 269.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 262.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 269.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 269.7 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 269.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 269.7 |
C (mp-48) | <1 1 1> | <0 1 1> | 137.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 269.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 276.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 276.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 269.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 184.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 262.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 89.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 276.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 92.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 179.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 269.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 269.7 |
C (mp-48) | <1 0 1> | <1 1 0> | 138.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 131.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 89.9 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv Cu_pv O |
Final Energy/Atom-6.5969 eV |
Corrected Energy-488.2343 eV
Uncorrected energy = -435.3923 eV
Composition-based energy adjustment (-0.687 eV/atom x 42.0 atoms) = -28.8540 eV
Composition-based energy adjustment (-1.999 eV/atom x 12.0 atoms) = -23.9880 eV
Corrected energy = -488.2343 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)