Final Magnetic Moment8.999 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-1.730 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3NiO8 + Li(NiO2)2 + NiO + Li2MnO3 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 337.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 207.4 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 118.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 168.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 303.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 119.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 151.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 89.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 226.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 144.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 168.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 268.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 138.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 209.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 276.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 33.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 48.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 209.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 264.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 172.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 335.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 168.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 96.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 138.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 226.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 48.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 192.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 303.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 209.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 33.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 48.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 33.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 29.9 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 240.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 223.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 353.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 269.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 33.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 29.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 168.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 209.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 33.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 48.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 119.4 |
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 |
---|---|---|---|
Li3(CoO2)4 (mp-764781) | 0.1902 | 0.105 | 3 |
Li4Ti3O8 (mp-755266) | 0.1522 | 0.058 | 3 |
Li3(NiO2)4 (mp-850106) | 0.1365 | 0.011 | 3 |
Li3(NiO2)4 (mp-769727) | 0.1349 | 0.008 | 3 |
Li3(NiO2)4 (mvc-16810) | 0.1786 | 0.013 | 3 |
Li3Co2(NiO4)2 (mp-779959) | 0.1119 | 0.015 | 4 |
Li3Mn2(CoO4)2 (mp-778583) | 0.1474 | 0.076 | 4 |
Li3TiNi3O8 (mp-763760) | 0.1537 | 0.038 | 4 |
Li3Ti2(NiO4)2 (mp-763633) | 0.1208 | 0.075 | 4 |
Li3Ti2(FeO4)2 (mp-762702) | 0.1341 | 0.061 | 4 |
Fe8O9 (mp-763787) | 0.2800 | 0.044 | 2 |
Fe9O10 (mp-763441) | 0.2643 | 0.023 | 2 |
Fe7O8 (mp-715333) | 0.2107 | 0.038 | 2 |
Fe8O9 (mp-705588) | 0.2252 | 0.070 | 2 |
Fe10O11 (mp-705555) | 0.2818 | 0.026 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4335 | 0.079 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv O |
Final Energy/Atom-5.8491 eV |
Corrected Energy-101.0451 eV
-101.0451 eV = -87.7371 eV (uncorrected energy) - 7.6897 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)