Final Magnetic Moment10.998 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-1.794 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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 ToLi2CoO3 + Fe2O3 |
Band Gap0.115 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 226.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 218.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 168.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 226.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 226.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 296.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 319.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 226.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 226.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 100.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 168.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 90.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 222.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 285.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 296.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 319.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 218.4 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 333.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 333.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 148.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 226.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 117.6 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 185.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 201.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 135.6 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 259.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 148.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 117.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 117.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 185.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 259.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 180.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 151.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 226.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 285.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 168.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 117.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 185.4 |
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 |
---|---|---|---|
Li7(NiO2)12 (mp-762513) | 0.2686 | 0.039 | 3 |
Li6(NiO2)11 (mp-762450) | 0.2737 | 0.040 | 3 |
Li3(NiO2)5 (mp-762386) | 0.2605 | 0.034 | 3 |
Li9Co15O28 (mp-762878) | 0.2743 | 0.064 | 3 |
Li2(NiO2)3 (mp-762915) | 0.2849 | 0.027 | 3 |
Li2Mn(NiO3)2 (mp-762624) | 0.2560 | 0.044 | 4 |
Li6FeNi9O20 (mp-762842) | 0.2536 | 0.051 | 4 |
Li6CoNi9O20 (mp-775263) | 0.2273 | 0.040 | 4 |
Li2Cr2CoO6 (mp-762918) | 0.1860 | 0.038 | 4 |
Li4Ti3(CoO4)3 (mp-780162) | 0.2428 | 0.097 | 4 |
Ni3O4 (mp-714961) | 0.4039 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.3804 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.3906 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.3929 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.4204 | 0.130 | 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-5.9756 eV |
Corrected Energy-76.0032 eV
Uncorrected energy = -65.7312 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -76.0032 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)