Final Magnetic Moment0.507 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-2.371 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + LiCrO2 + Cr2O3 + V2O3 |
Band Gap1.235 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 348.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 209.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 122.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 299.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 199.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 99.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 279.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 174.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 236.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 236.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 283.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 212.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 313.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 249.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 149.5 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 212.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 249.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 348.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 236.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 174.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 157.8 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 249.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 303.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 142.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 209.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 139.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 170.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 252.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 99.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 174.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 313.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 174.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 302.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 244.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 242.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 151.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 302.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 256.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 202.2 |
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 |
---|---|---|---|
Li4Cr5O10 (mp-763579) | 0.1698 | 0.035 | 3 |
Li3(CoO2)4 (mp-763750) | 0.1814 | 0.140 | 3 |
Li3Cr4O8 (mp-771288) | 0.1695 | 0.034 | 3 |
Li3(CoO2)4 (mp-853206) | 0.1680 | 0.109 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.1330 | 0.178 | 3 |
Li3Cr3CoO8 (mp-763184) | 0.1254 | 0.248 | 4 |
Li3MnCr3O8 (mp-780588) | 0.0922 | 0.135 | 4 |
Li3TiCr3O8 (mp-767329) | 0.1040 | 0.046 | 4 |
Li3VFe3O8 (mp-762710) | 0.1010 | 0.474 | 4 |
Li3V2Cr2O8 (mp-850135) | 0.1186 | 0.055 | 4 |
Fe8O9 (mp-763787) | 0.2022 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.2274 | 0.350 | 2 |
Fe7O8 (mp-715333) | 0.2245 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.2426 | 0.050 | 2 |
Fe10O11 (mp-705555) | 0.2353 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4409 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv O |
Final Energy/Atom-6.9926 eV |
Corrected Energy-118.0815 eV
Uncorrected energy = -104.8885 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -118.0815 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)