Final Magnetic Moment0.266 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.235 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. |
Density4.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Fe2NiO4 |
Band Gap0.039 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 223.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 197.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 134.2 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 270.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 338.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 223.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 263.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 338.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 241.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 230.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 223.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 134.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 298.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 145.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 241.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 131.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 338.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 313.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 134.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 223.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 131.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 270.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 193.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 197.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 145.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 104.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 313.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 270.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 260.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 209.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 290.3 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 329.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 223.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 223.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 134.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 230.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 338.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 298.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 145.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 223.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 338.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 230.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 197.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.3 |
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 |
---|---|---|---|
Li9Co9O17 (mp-735506) | 0.1929 | 0.122 | 3 |
Li4Fe7O12 (mp-763675) | 0.1346 | 0.051 | 3 |
Li4V7O12 (mp-762252) | 0.1618 | 0.037 | 3 |
Li4Ni7O12 (mp-997521) | 0.2080 | 0.060 | 3 |
Li6Fe5O12 (mp-780305) | 0.1709 | 0.212 | 3 |
Li4Mn2Ni5O12 (mp-762588) | 0.1541 | 0.049 | 4 |
Li4Ti2V5O12 (mp-763676) | 0.1459 | 0.170 | 4 |
Li4Cr2Fe5O12 (mp-850397) | 0.1416 | 1.657 | 4 |
Li4V2Fe5O12 (mp-762682) | 0.1287 | 0.412 | 4 |
Li4Cr2Ni5O12 (mp-780901) | 0.1196 | 0.123 | 4 |
Fe11O12 (mp-705417) | 0.1800 | 0.050 | 2 |
Fe8O9 (mp-705588) | 0.2031 | 0.050 | 2 |
Fe21O23 (mp-706875) | 0.1307 | 0.055 | 2 |
Fe23O25 (mp-705553) | 0.1523 | 0.051 | 2 |
Fe10O11 (mp-705555) | 0.1787 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4837 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv O |
Final Energy/Atom-5.0907 eV |
Corrected Energy-285.0938 eV
Uncorrected energy = -234.1718 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-2.541 eV/atom x 10.0 atoms) = -25.4100 eV
Corrected energy = -285.0938 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)