Final Magnetic Moment10.001 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-2.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCr2O4 + CaCrO4 + Cr2O3 |
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 MauguinCm [8] |
HallC 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 99.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 319.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 221.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 299.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 307.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 221.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 284.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 299.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 251.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 284.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 347.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 287.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 126.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 279.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 347.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 347.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 347.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 284.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 158.0 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 101.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 209.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 284.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 279.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 210.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 255.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 221.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.8 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 284.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 363.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 111.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 307.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 307.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 336.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 202.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 167.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 294.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 315.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 294.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 158.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 279.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 279.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 126.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 279.2 |
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 |
---|---|---|---|
CaTi4O8 (mvc-12176) | 0.3020 | 0.094 | 3 |
Ca(FeO2)4 (mvc-12189) | 0.3093 | 0.138 | 3 |
Mg(SnO2)4 (mvc-10669) | 0.3573 | 0.338 | 3 |
CaCr4O8 (mvc-15151) | 0.1077 | 0.109 | 3 |
CaMn4O8 (mvc-12608) | 0.3039 | 0.110 | 3 |
Li2Co3(SeO3)4 (mp-699738) | 0.7028 | 0.000 | 4 |
LiMn3(OF3)2 (mp-767125) | 0.6782 | 0.057 | 4 |
V2Cr3Sb3O16 (mp-773383) | 0.6976 | 0.127 | 4 |
Mn3Cr2Te3O16 (mp-773319) | 0.6864 | 0.140 | 4 |
LiMn2OF5 (mp-768334) | 0.6831 | 0.082 | 4 |
Pb3O4 (mp-21452) | 0.6868 | 0.000 | 2 |
Pb3O4 (mp-22633) | 0.7158 | 0.000 | 2 |
Li4VCr(WO6)2 (mp-761696) | 0.7076 | 0.050 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv O |
Final Energy/Atom-7.4696 eV |
Corrected Energy-110.7748 eV
-110.7748 eV = -97.1045 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 5.6183 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)