Final Magnetic Moment0.999 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-2.287 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li2O + LiVO2 + Cr |
Band Gap0.739 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 219.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 312.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.6 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 52.1 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 260.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 292.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 207.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 182.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 260.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 146.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 208.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 262.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 164.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 329.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 109.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 164.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 319.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 182.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 182.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 103.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 73.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 182.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 292.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 268.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 260.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 292.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 157.3 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 260.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 262.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 182.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 255.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 182.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 292.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 208.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.2 |
Al (mp-134) | <1 1 0> | <1 1 1> | 207.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 292.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 156.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 221.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 260.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 312.4 |
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 |
---|---|---|---|
Li5Mn4O8 (mp-772059) | 0.6368 | 0.071 | 3 |
Li5(NiO2)4 (mp-780142) | 0.3790 | 0.061 | 3 |
Li5(FeO2)4 (mp-849694) | 0.6728 | 0.077 | 3 |
Li5Cr4O8 (mp-850464) | 0.6955 | 0.093 | 3 |
Li5MnCr3O8 (mp-765000) | 0.3966 | 0.081 | 4 |
Li5VCr3O8 (mp-764160) | 0.3456 | 0.096 | 4 |
Li5MnV3O8 (mp-764142) | 0.4117 | 0.047 | 4 |
Li5Cr3NiO8 (mp-764140) | 0.3276 | 0.037 | 4 |
Li5Cr3FeO8 (mp-763916) | 0.2496 | 0.584 | 4 |
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-6.6162 eV |
Corrected Energy-125.4829 eV
-125.4829 eV = -112.4746 eV (uncorrected energy) - 7.3900 eV (MP Advanced Correction) - 5.6183 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)