Final Magnetic Moment8.000 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-2.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.012 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li4CrFe3O8 |
Band Gap1.708 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/m [10] |
Hall-P 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 141.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 107.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 264.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 275.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 159.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 225.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 138.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 175.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 168.6 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 283.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 46.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 291.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 323.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 159.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 225.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 138.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 199.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 229.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 276.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 275.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 276.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 318.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 177.1 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 141.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 175.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 159.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 225.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 138.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 275.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 141.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 264.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 175.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 147.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 200.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 250.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 70.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 264.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 177.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 225.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 125.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 194.9 |
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 |
---|---|---|---|
NaTlO2 (mp-3056) | 0.0377 | 0.000 | 3 |
LiCrO2 (mp-772487) | 0.0368 | 0.002 | 3 |
NaCdO2 (mp-754567) | 0.0262 | 0.025 | 3 |
LiNiO2 (mp-554862) | 0.0374 | 0.012 | 3 |
LiRhO2 (mp-14476) | 0.0356 | 0.014 | 3 |
Li4Cr3GaO8 (mp-770253) | 0.0480 | 0.019 | 4 |
Li2CrFeO4 (mp-770193) | 0.0444 | 1.011 | 4 |
Li2CrCuO4 (mp-773344) | 0.0564 | 0.030 | 4 |
Li4CrFe3O8 (mp-769996) | 0.0364 | 1.512 | 4 |
Li4CrFe3O8 (mp-769753) | 0.0457 | 1.511 | 4 |
Bi2Te3 (mp-568390) | 0.2234 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2063 | 0.530 | 2 |
VO (mp-714885) | 0.2207 | 0.018 | 2 |
PbS (mp-1057015) | 0.2389 | 0.001 | 2 |
In2Se3 (mp-20830) | 0.2112 | 0.530 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6908 | 0.005 | 5 |
Hg (mp-982872) | 0.2515 | 0.020 | 1 |
Se (mp-7755) | 0.3072 | 0.181 | 1 |
Te (mp-10654) | 0.3018 | 0.047 | 1 |
Te (mp-105) | 0.2748 | 0.047 | 1 |
P (mp-53) | 0.3365 | 0.144 | 1 |
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-6.5112 eV |
Corrected Energy-59.6447 eV
-59.6447 eV = -52.0895 eV (uncorrected energy) - 4.7460 eV (MP Advanced Correction) - 2.8092 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)