Final Magnetic Moment21.002 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-1.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(CoO2)2 + LiCoO2 + Li2CoO3 + Fe2O3 |
Band Gap0.369 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 295.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 282.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 169.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 184.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 167.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 222.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 145.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 225.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 187.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 145.4 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 182.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 169.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 221.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 299.2 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 242.8 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 154.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 269.2 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 182.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 332.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 133.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 225.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 147.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 187.5 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 128.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 187.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 213.7 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 154.5 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 128.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 222.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 211.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 258.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 171.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 112.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 72.7 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 213.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 167.6 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 242.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 167.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 167.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 110.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 85.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 133.7 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 256.4 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 218.1 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 85.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 184.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 267.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 290.9 |
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 |
---|---|---|---|
Li4(NiO2)7 (mp-775402) | 0.2728 | 0.036 | 3 |
Li7Ni13O24 (mp-762449) | 0.2637 | 0.046 | 3 |
Li9Co15O28 (mp-762878) | 0.2332 | 0.085 | 3 |
Li9Ni15O28 (mp-997538) | 0.2776 | 0.033 | 3 |
Li12Ni11O28 (mp-763296) | 0.2426 | 0.043 | 3 |
Li2Mn2CoO6 (mp-779065) | 0.1273 | 0.077 | 4 |
Li4Mn3(CoO4)3 (mp-778656) | 0.1432 | 0.098 | 4 |
Li4Co3(NiO4)3 (mp-778575) | 0.1889 | 0.033 | 4 |
Li4Cr3(CoO4)3 (mp-763111) | 0.1812 | 0.046 | 4 |
Li4Ti3(CoO4)3 (mp-780162) | 0.2364 | 0.109 | 4 |
Ni3O4 (mp-714961) | 0.4831 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4199 | 0.466 | 2 |
Fe3O4 (mp-612405) | 0.4600 | 0.175 | 2 |
Ni3O4 (mp-656887) | 0.4839 | 0.000 | 2 |
Zr3S4 (mp-684749) | 0.5086 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co O |
Final Energy/Atom-5.8659 eV |
Corrected Energy-151.2985 eV
-151.2985 eV = -129.0501 eV (uncorrected energy) - 13.8210 eV (MP Advanced Correction) - 8.4275 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)