Final Magnetic Moment12.005 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-1.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3NiO8 + NiO + Mn3O4 + Li2MnO3 |
Band Gap0.008 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 253.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 302.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 243.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 269.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 143.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 168.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 151.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 215.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 251.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 201.8 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 143.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 269.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 215.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 304.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 253.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 143.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 215.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 251.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 143.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 167.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 195.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 203.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 151.8 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 215.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 143.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 168.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 168.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 168.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 302.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 168.2 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 286.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 269.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 286.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 269.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 253.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 168.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 33.6 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 98.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.5 |
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(NiO2)4 (mp-764850) | 0.3176 | 0.062 | 3 |
Li3Mn4O8 (mp-765459) | 0.2899 | 0.058 | 3 |
Li3Mn4O8 (mp-763710) | 0.2822 | 0.027 | 3 |
Li3Mn4O8 (mp-769728) | 0.3025 | 0.027 | 3 |
Li3Mn4O8 (mvc-16814) | 0.2889 | 0.037 | 3 |
Li3Mn2Cr2O8 (mp-780751) | 0.2942 | 0.062 | 4 |
Li4Cr2Fe3O10 (mp-780315) | 0.2724 | 1.312 | 4 |
Li3TiMn3O8 (mp-763628) | 0.2442 | 0.207 | 4 |
Li3TiMn3O8 (mp-769924) | 0.2277 | 0.062 | 4 |
Li3Mn3NiO8 (mp-762635) | 0.2594 | 0.033 | 4 |
Ni6O7 (mp-767815) | 0.4617 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.4021 | 0.041 | 2 |
Fe10O11 (mp-764330) | 0.4619 | 0.057 | 2 |
Ni5Cl6 (mp-1094110) | 0.3291 | 0.332 | 2 |
Ni6Cl7 (mp-1022720) | 0.4689 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4672 | 0.882 | 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-6.2855 eV |
Corrected Energy-107.1069 eV
-107.1069 eV = -94.2820 eV (uncorrected energy) - 7.2066 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)