Final Magnetic Moment0.000 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-2.544 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li2SiO3 + Cr2O3 |
Band Gap3.000 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 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 208.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 73.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 147.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 212.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 344.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 215.4 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 169.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 245.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 205.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 47.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 172.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 312.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 221.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 263.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 149.1 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 169.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 269.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 147.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 193.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 143.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 339.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 319.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 95.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 270.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 212.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 138.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 173.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 306.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 212.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 312.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 221.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 205.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 47.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 172.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 161.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 47.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 114.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 239.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 269.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 98.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 254.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 319.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 205.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 47.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 114.8 |
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 |
---|---|---|---|
Li6Zr2O7 (mp-5418) | 0.2574 | 0.000 | 3 |
Li7Mn4O12 (mp-764763) | 0.3140 | 0.042 | 3 |
Li6Ti2O7 (mp-770456) | 0.3050 | 0.019 | 3 |
Li6Hf2O7 (mp-772185) | 0.2538 | 0.000 | 3 |
Li4V3O8 (mp-771788) | 0.2629 | 0.093 | 3 |
Li4Mn2Ni3O10 (mp-762854) | 0.2913 | 0.075 | 4 |
Li4Co2Ni3O10 (mp-779900) | 0.2954 | 0.245 | 4 |
Li3MgNi3O8 (mp-772324) | 0.2780 | 0.065 | 4 |
Li3Fe3SiO8 (mp-761991) | 0.0877 | 0.093 | 4 |
Li4Ti2Ni5O12 (mp-762815) | 0.2907 | 0.221 | 4 |
Fe10O11 (mp-764330) | 0.4086 | 0.057 | 2 |
Fe8O9 (mp-763787) | 0.4440 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.4329 | 0.350 | 2 |
Fe8O9 (mp-705588) | 0.4407 | 0.050 | 2 |
Fe23O25 (mp-705553) | 0.4465 | 0.051 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4369 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.0799 eV |
Corrected Energy-235.7126 eV
-235.7126 eV = -212.3980 eV (uncorrected energy) - 12.0780 eV (MP Advanced Correction) - 11.2366 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)