Final Magnetic Moment2.000 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-1.758 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.302 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeO3 + Li2O2 + Li5FeO4 + Li2MnO3 |
Band Gap0.000 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 [1] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 322.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 205.9 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 288.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 358.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 119.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 268.5 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 258.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 342.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 323.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 323.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 226.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 328.2 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 258.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 258.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 226.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 56.6 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 288.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 358.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 283.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 56.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 328.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 89.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 328.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 339.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 323.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 258.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 208.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 208.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 1> | 258.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 268.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 268.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 285.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 228.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 56.6 |
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 |
---|---|---|---|
Li5(NiO2)4 (mp-780518) | 0.4370 | 0.327 | 3 |
Li5(FeO2)4 (mp-780312) | 0.4397 | 0.259 | 3 |
Li12Cr5O16 (mp-764428) | 0.5344 | 0.177 | 3 |
Li5(CoO2)4 (mp-780140) | 0.4404 | 0.228 | 3 |
Li5Cr4O8 (mp-850237) | 0.4309 | 0.101 | 3 |
Li10Mn5Fe3O16 (mp-765033) | 0.4247 | 0.072 | 4 |
Li10Mn3Cr5O16 (mp-765030) | 0.3694 | 0.084 | 4 |
Li5Cr3NiO8 (mp-764311) | 0.4366 | 0.279 | 4 |
Li10Mn3V5O16 (mp-764265) | 0.4212 | 0.587 | 4 |
Li10V3Cr5O16 (mp-764096) | 0.3914 | 0.100 | 4 |
Li10Mn3Co2Ni3O16 (mp-779223) | 0.3615 | 0.103 | 5 |
Li10Cr3Co2Ni3O16 (mp-778771) | 0.4077 | 0.143 | 5 |
Li10Mn2Fe3Co3O16 (mp-777706) | 0.3666 | 0.092 | 5 |
Li10Fe3Co3(NiO8)2 (mp-774318) | 0.3916 | 0.123 | 5 |
Li10Ti3Co3(NiO8)2 (mp-774315) | 0.3910 | 0.107 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv O |
Final Energy/Atom-5.4857 eV |
Corrected Energy-202.1253 eV
Uncorrected energy = -181.0293 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -202.1253 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)