Final Magnetic Moment0.523 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-1.879 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.877 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + Li2CrO4 + Cr2O3 + Li4CrFe3O8 |
Band Gap0.544 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 MauguinCc [9] |
HallC 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 291.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 224.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 239.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 194.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 112.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 246.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 164.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 168.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 114.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 280.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 114.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 336.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 168.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 280.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 336.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 246.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 179.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 280.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 291.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 299.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 246.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 280.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 299.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 164.0 |
Al (mp-134) | <1 1 1> | <1 0 1> | 114.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 255.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 246.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 194.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 164.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 239.3 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 224.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 255.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 291.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 291.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 246.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 119.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.5 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-771481) | 0.2045 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.1042 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.1452 | 0.088 | 3 |
Li(NiO2)2 (mp-771429) | 0.1875 | 0.063 | 3 |
LiTi2O4 (mp-776170) | 0.1790 | 0.042 | 3 |
Li2V3FeO8 (mp-775524) | 0.0872 | 0.238 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1014 | 0.054 | 4 |
Li2CrCo3O8 (mp-766712) | 0.1213 | 0.032 | 4 |
Li2MnCo3O8 (mp-761718) | 0.1330 | 0.131 | 4 |
Li2FeCo3O8 (mp-761763) | 0.1135 | 0.231 | 4 |
Fe3O4 (mp-715491) | 0.3485 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3642 | 0.075 | 2 |
Mn3N4 (mp-1080204) | 0.3436 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.2980 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3387 | 0.060 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.0913 | 0.897 | 5 |
Li4Mn3Cr3(FeO8)2 (mp-761449) | 0.0965 | 0.570 | 5 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.1173 | 6.078 | 5 |
Li4Cr3Fe2Co3O16 (mp-763763) | 0.1158 | 0.614 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1055 | 0.069 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6551 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6579 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6642 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6590 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6618 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv O |
Final Energy/Atom-6.6244 eV |
Corrected Energy-212.9822 eV
Uncorrected energy = -185.4842 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -212.9822 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)