Final Magnetic Moment11.014 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-1.575 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li(CoO2)2 + Fe2O3 + O2 |
Band Gap0.190 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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 239.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 247.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.4 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 191.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 239.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 310.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 289.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 148.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 95.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 310.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 47.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 239.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 347.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 47.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 275.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 47.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 297.4 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 239.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 233.3 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 239.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 289.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 241.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 239.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 58.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 229.6 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 191.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 95.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 68.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 233.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 68.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 233.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 47.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 310.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 297.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 289.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 165.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 239.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 229.6 |
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 |
---|---|---|---|
Li(NiO2)2 (mp-771532) | 0.2241 | 0.036 | 3 |
Li(NiO2)2 (mp-762255) | 0.1418 | 0.044 | 3 |
MgMn2O4 (mp-1097894) | 0.1839 | 0.065 | 3 |
Ca(MnS2)2 (mvc-16788) | 0.1741 | 0.110 | 3 |
MgMn2O4 (mp-1002568) | 0.1725 | 0.065 | 3 |
Li2Cr3CoO8 (mp-763336) | 0.1327 | 0.082 | 4 |
Li2CrCo3O8 (mp-763185) | 0.0867 | 0.090 | 4 |
Li2MnNi3O8 (mp-762850) | 0.1455 | 0.054 | 4 |
Li2FeNi3O8 (mp-762822) | 0.0861 | 0.037 | 4 |
Li2MnFe3O8 (mp-768068) | 0.1139 | 0.086 | 4 |
Ni3O4 (mp-714961) | 0.2628 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.3306 | 0.251 | 2 |
Fe3O4 (mp-612405) | 0.3691 | 0.274 | 2 |
Ni3O4 (mp-656887) | 0.2221 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.3691 | 0.048 | 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-5.7972 eV |
Corrected Energy-95.1336 eV
-95.1336 eV = -81.1603 eV (uncorrected energy) - 8.3550 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)