Final Magnetic Moment24.014 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-2.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + LiMn2O4 + TiO2 + Fe2O3 |
Band Gap0.712 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 MauguinPmc21 [26] |
HallP 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | <0 0 1> | 242.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 242.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 350.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 188.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 107.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 298.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 317.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 298.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 350.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 296.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 323.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 223.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 223.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 323.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 158.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 298.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 350.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 223.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 298.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 149.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 215.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 149.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 296.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 242.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 242.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 350.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 215.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 158.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 149.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 350.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 215.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 223.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 223.9 |
BN (mp-984) | <1 1 0> | <0 1 1> | 238.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 215.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 242.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 188.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 242.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 296.6 |
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 |
---|---|---|---|
Li4(FeO2)9 (mp-771396) | 0.6075 | 0.113 | 3 |
Mg(BiO2)4 (mvc-2854) | 0.6088 | 0.147 | 3 |
Zn(BiO2)4 (mvc-2868) | 0.6540 | 0.151 | 3 |
Na4Mn9O18 (mp-1094147) | 0.6024 | 0.009 | 3 |
Li4(CoO2)9 (mp-851074) | 0.5576 | 0.116 | 3 |
Li4Ti4Co5O18 (mp-777142) | 0.4430 | 0.107 | 4 |
Li4Ti3(CoO3)6 (mp-769541) | 0.3862 | 0.118 | 4 |
Li4TiMn8O18 (mp-769509) | 0.4347 | 0.070 | 4 |
Li4Mn5(Fe2O9)2 (mp-769449) | 0.4682 | 0.093 | 4 |
Li2Nb2Fe3O10 (mp-767930) | 0.5125 | 0.076 | 4 |
IrSe3 (mp-685099) | 0.6339 | 0.102 | 2 |
Li4Ti3Mn4Cr2O18 (mp-768100) | 0.1383 | 0.078 | 5 |
Li4Ti4Mn4FeO18 (mp-775503) | 0.3706 | 0.078 | 5 |
Li4Ti4Mn4NiO18 (mp-769448) | 0.3758 | 0.069 | 5 |
Li4Ti2Mn4Cr3O18 (mp-775502) | 0.3469 | 0.765 | 5 |
Li4Ti2Mn4(FeO6)3 (mp-775352) | 0.3566 | 0.499 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Fe_pv O |
Final Energy/Atom-7.2440 eV |
Corrected Energy-498.7876 eV
-498.7876 eV = -449.1264 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 24.3788 eV (MP Advanced 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)