Final Magnetic Moment18.923 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-2.158 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. |
Density4.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + NiO + Li2MnO3 + Ni |
Band Gap0.427 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 176.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 278.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 201.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 293.3 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 296.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 134.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 269.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 123.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 278.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 92.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 176.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 234.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 234.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 278.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 234.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 340.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 176.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 293.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 235.8 |
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 |
---|---|---|---|
Li5(NiO2)4 (mp-780518) | 0.2381 | 0.327 | 3 |
Li5(FeO2)4 (mp-780312) | 0.3243 | 0.259 | 3 |
Li5(CoO2)4 (mp-780140) | 0.4287 | 0.228 | 3 |
Li5Cr4O8 (mp-850237) | 0.3605 | 0.101 | 3 |
Li5Mn4O8 (mp-849676) | 0.5853 | 0.966 | 3 |
Li10Mn3Cr5O16 (mp-765030) | 0.2578 | 0.084 | 4 |
Li10Mn3V5O16 (mp-764265) | 0.2949 | 0.587 | 4 |
Li10V3Cr5O16 (mp-764096) | 0.2920 | 0.100 | 4 |
Li5V3CrO8 (mp-764013) | 0.2721 | 0.481 | 4 |
Li5FeNi3O8 (mp-765057) | 0.2655 | 0.269 | 4 |
MgSi2 (mp-1073358) | 0.7482 | 0.177 | 2 |
MgSi2 (mp-1073644) | 0.7457 | 0.163 | 2 |
Li10Fe2Co3Ni3O16 (mp-780632) | 0.2959 | 0.139 | 5 |
Li10Ti2Mn3Co3O16 (mp-779764) | 0.2616 | 0.458 | 5 |
Li10Ti2Fe3Co3O16 (mp-778830) | 0.1771 | 0.093 | 5 |
Li10Mn3Cr2Ni3O16 (mp-778885) | 0.2859 | 0.098 | 5 |
Li10Ti2Fe3Ni3O16 (mp-774319) | 0.1727 | 0.087 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Ni_pv O |
Final Energy/Atom-6.1609 eV |
Corrected Energy-233.0886 eV
Uncorrected energy = -209.4696 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -233.0886 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)