Final Magnetic Moment4.985 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-1.870 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + Cr5O12 + In2O3 |
Band Gap0.283 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 306.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 122.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 147.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 184.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 243.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 258.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 67.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 306.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 61.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 147.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 306.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 306.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 249.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 245.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 148.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 168.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 110.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 194.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 74.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 258.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 222.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 222.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 48.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 110.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 295.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 61.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 340.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 184.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 201.7 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 201.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 67.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 148.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 110.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 110.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 245.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 148.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 184.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 280.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 67.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 184.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 201.7 |
BN (mp-984) | <1 0 0> | <1 1 1> | 249.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 337.1 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCr3O8 (mp-566811) | 0.2489 | 0.003 | 3 |
LiCr3O8 (mp-699330) | 0.2922 | 0.000 | 3 |
CrFeO4 (mp-769978) | 0.2769 | 0.139 | 3 |
ScCrO4 (mp-769851) | 0.2650 | 0.071 | 3 |
TiSiO4 (mp-1095481) | 0.3061 | 0.156 | 3 |
LiFe2(PO4)3 (mp-699352) | 0.3309 | 0.375 | 4 |
LiMn(PO4)2 (mp-767217) | 0.3868 | 0.165 | 4 |
LiCr2(PO4)3 (mp-31677) | 0.3487 | 0.065 | 4 |
LiCr2(PO4)3 (mp-697765) | 0.2691 | 0.065 | 4 |
LiMn2(PO4)3 (mp-697768) | 0.3317 | 0.163 | 4 |
FeO2 (mvc-11999) | 0.5601 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.4241 | 0.351 | 2 |
VO2 (mp-777469) | 0.3569 | 0.038 | 2 |
VO2 (mvc-6918) | 0.3619 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.3095 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.4685 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4835 | 0.145 | 5 |
LiCrPO4F (mp-770575) | 0.4650 | 0.069 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.4991 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-778888) | 0.4762 | 0.044 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5342 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5584 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5619 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6507 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6397 | 0.001 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7391 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv In_d O |
Final Energy/Atom-6.8403 eV |
Corrected Energy-93.5761 eV
Uncorrected energy = -82.0831 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -93.5761 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)