Final Magnetic Moment6.667 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-1.678 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.320 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CrO4 + LiCrO2 + Cr2O3 + NiO |
Band Gap0.000 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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 299.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 224.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 299.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 136.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 207.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 259.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 299.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 224.3 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 273.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 224.3 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 136.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 299.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 311.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 259.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 259.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 273.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 273.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 311.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 136.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 273.1 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 135.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 136.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 136.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 259.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 103.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 103.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 273.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 207.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 311.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 259.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 311.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 299.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 273.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 51.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 259.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 259.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 259.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 155.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 224.3 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 136.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 273.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 207.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 299.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 311.6 |
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 |
---|---|---|---|
Li2(NiO2)3 (mp-762391) | 0.2738 | 0.206 | 3 |
Li3Fe7O12 (mp-762465) | 0.2644 | 0.107 | 3 |
Li5Fe5O12 (mp-762602) | 0.2517 | 0.694 | 3 |
Li3V7O12 (mp-762285) | 0.2395 | 0.078 | 3 |
Li3Mn5(CoO6)2 (mp-775491) | 0.2161 | 0.105 | 4 |
Li2Mn2FeO6 (mp-763799) | 0.1939 | 0.058 | 4 |
Li2V(FeO3)2 (mp-762760) | 0.1818 | 0.141 | 4 |
Li2Fe(NiO3)2 (mp-762917) | 0.1963 | 0.164 | 4 |
Li2Cr2CoO6 (mp-763135) | 0.2081 | 0.061 | 4 |
Ni6O7 (mp-767815) | 0.3376 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.2950 | 0.041 | 2 |
V6C5 (mp-28731) | 0.3651 | 0.000 | 2 |
Ni5Cl6 (mp-1094110) | 0.3866 | 0.120 | 2 |
Ni6Cl7 (mp-1022720) | 0.3205 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4016 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv O |
Final Energy/Atom-6.0870 eV |
Corrected Energy-232.8537 eV
Uncorrected energy = -200.8707 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -232.8537 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)