Final Magnetic Moment10.000 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-1.654 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 + Li2Mn3NiO8 + Li2MnO3 + 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 MauguinP1 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 182.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 1> | 214.4 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 185.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 75.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 75.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 252.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 176.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 277.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 247.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 152.5 |
GaAs (mp-2534) | <1 0 0> | <1 -1 1> | 268.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 146.2 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 160.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.6 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 135.1 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 152.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 114.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 249.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 326.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 109.6 |
KCl (mp-23193) | <1 0 0> | <1 -1 1> | 160.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 217.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 190.7 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 1> | 268.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 146.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 163.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 182.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 201.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 100.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 344.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 255.8 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 190.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 114.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.5 |
Te2W (mp-22693) | <1 0 0> | <1 -1 -1> | 99.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 182.7 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 214.4 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 180.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 221.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 114.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 135.1 |
GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 49.6 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 99.2 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 228.8 |
BN (mp-984) | <1 1 1> | <1 -1 -1> | 99.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 74.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 176.5 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 277.4 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 163.2 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 114.4 |
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 |
---|---|---|---|
Li7Mn4O12 (mp-764763) | 0.1870 | 0.042 | 3 |
Li6Cr2O7 (mp-770694) | 0.2219 | 0.050 | 3 |
Li4(NiO2)5 (mp-763578) | 0.2193 | 0.014 | 3 |
Li4Zr3O8 (mp-765573) | 0.2298 | 0.045 | 3 |
Li8Fe2O9 (mp-773577) | 0.2059 | 0.021 | 3 |
Li4Co2Ni3O10 (mp-779900) | 0.1232 | 0.057 | 4 |
Li4Ti2Ni5O12 (mp-762815) | 0.2157 | 0.058 | 4 |
Li4Ti2Fe5O12 (mp-762689) | 0.2141 | 0.050 | 4 |
Li4Mn2Co5O12 (mp-774397) | 0.2158 | 0.078 | 4 |
Li4Nb2Fe3O10 (mp-769502) | 0.2263 | 0.033 | 4 |
Fe10O11 (mp-764330) | 0.2819 | 0.056 | 2 |
Fe8O9 (mp-763787) | 0.3076 | 0.061 | 2 |
Fe9O10 (mp-763441) | 0.3144 | 0.039 | 2 |
Fe21O23 (mp-706875) | 0.3386 | 0.052 | 2 |
Fe23O25 (mp-705553) | 0.3385 | 0.050 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3102 | 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-5.6486 eV |
Corrected Energy-124.2008 eV
-124.2008 eV = -107.3242 eV (uncorrected energy) - 9.8537 eV (MP Advanced Correction) - 7.0229 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)