Final Magnetic Moment28.962 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-2.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + Li6MnO4 + MnO + LiCrO2 |
Band Gap0.174 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 177.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 220.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 296.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 283.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.4 |
Al (mp-134) | <1 0 0> | <1 -1 0> | 239.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 205.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 220.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 220.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 283.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 346.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 346.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 220.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 202.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 220.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 220.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 102.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 134.3 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 268.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 220.4 |
SiC (mp-7631) | <1 0 0> | <1 -1 0> | 179.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 157.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 202.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 94.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 283.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 177.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 268.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 126.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 239.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 202.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 157.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 346.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 102.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 177.6 |
C (mp-66) | <1 1 1> | <0 1 0> | 177.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 283.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5(NiO2)4 (mp-780518) | 0.2892 | 0.327 | 3 |
Li5(FeO2)4 (mp-780312) | 0.1962 | 0.259 | 3 |
Li5(CoO2)4 (mp-780140) | 0.3113 | 0.251 | 3 |
Li5Cr4O8 (mp-850237) | 0.3009 | 0.101 | 3 |
Li5Mn4O8 (mp-849676) | 0.5230 | 0.966 | 3 |
Li10Mn3V5O16 (mp-764265) | 0.1491 | 0.587 | 4 |
Li10V3Cr5O16 (mp-764096) | 0.1360 | 0.100 | 4 |
Li10Fe5Co3O16 (mp-763869) | 0.1782 | 0.090 | 4 |
Li5V3CrO8 (mp-764013) | 0.1896 | 0.481 | 4 |
Li5FeNi3O8 (mp-765057) | 0.2302 | 0.269 | 4 |
Ti3N4 (mp-1080192) | 0.7331 | 0.101 | 2 |
MgSi2 (mp-1073644) | 0.7389 | 0.164 | 2 |
Li10Mn2Fe3Ni3O16 (mp-764933) | 0.1962 | 0.079 | 5 |
Li10Fe2Co3Ni3O16 (mp-780632) | 0.2045 | 0.142 | 5 |
Li10Cr3Co2Ni3O16 (mp-778771) | 0.2036 | 0.263 | 5 |
Li10Mn3Cr2Ni3O16 (mp-778885) | 0.2074 | 0.098 | 5 |
Li10Mn2Fe3Co3O16 (mp-777706) | 0.1974 | 0.092 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv O |
Final Energy/Atom-6.5381 eV |
Corrected Energy-248.6389 eV
-248.6389 eV = -222.2947 eV (uncorrected energy) - 15.1076 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)