Final Magnetic Moment14.997 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-1.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Li2FeO3 + Fe2NiO4 + Li2NiO3 |
Band Gap0.910 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | <0 0 1> | 211.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 241.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 271.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 172.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 331.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 259.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 241.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 241.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 362.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 362.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 152.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 211.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 211.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 331.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 211.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 211.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 241.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 362.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 271.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 271.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 259.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 241.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 211.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 90.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 120.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 90.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 181.0 |
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 |
---|---|---|---|
Li3Ti4O8 (mp-752879) | 0.2176 | 0.045 | 3 |
Li3Cr4O8 (mp-771288) | 0.1604 | 0.034 | 3 |
Li3(FeO2)4 (mp-764718) | 0.2033 | 0.096 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.1931 | 0.178 | 3 |
Li3(FeO2)4 (mp-769726) | 0.1700 | 0.034 | 3 |
Li3MnFe3O8 (mp-771462) | 0.0872 | 0.023 | 4 |
Li3Fe3CoO8 (mp-767942) | 0.0290 | 0.311 | 4 |
Li3Cr3NiO8 (mp-770877) | 0.0966 | 0.055 | 4 |
Li3MnCu3O8 (mp-780643) | 0.0968 | 0.072 | 4 |
Li3Cr3FeO8 (mp-863856) | 0.0847 | 0.597 | 4 |
Fe7O8 (mp-705548) | 0.2689 | 0.099 | 2 |
Fe9O10 (mp-763441) | 0.2788 | 0.350 | 2 |
V8C7 (mp-542730) | 0.2331 | 0.007 | 2 |
Fe7O8 (mp-32939) | 0.2289 | 0.099 | 2 |
Fe7O8 (mp-715333) | 0.2329 | 0.064 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5484 | 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-5.8217 eV |
Corrected Energy-102.1299 eV
Uncorrected energy = -87.3249 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -102.1299 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)