Final Magnetic Moment0.367 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.433 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + Fe2O3 + LiO8 + Li2TiO3 |
Band Gap0.023 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 208.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 338.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 319.6 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 290.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 255.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 169.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 253.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 316.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 168.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 283.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 224.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 238.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 253.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 224.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 238.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 168.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 56.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 208.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 280.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 208.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 268.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 357.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.2 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 290.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 208.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 208.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 327.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 316.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 268.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 280.1 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 194.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 227.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 253.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 89.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.2 |
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(FeO2)2 (mp-771571) | 0.1340 | 0.666 | 3 |
Mn19Fe17O48 (mp-706492) | 0.2094 | 0.068 | 3 |
Li9Mn15O32 (mp-769450) | 0.2150 | 0.866 | 3 |
Mn2NiO4 (mp-690543) | 0.2083 | 0.041 | 3 |
Li4Mn5Cr3O16 (mp-772402) | 0.1237 | 0.054 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1102 | 0.048 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1215 | 0.028 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1113 | 0.899 | 4 |
Li4Mn5Co3O16 (mp-771231) | 0.1243 | 0.127 | 4 |
Fe3O4 (mp-715491) | 0.3326 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3209 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3314 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3056 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3323 | 0.785 | 2 |
Li4Mn3Fe3(CuO8)2 (mp-767314) | 0.1055 | 0.056 | 5 |
Li4Ti3V3(FeO8)2 (mp-773674) | 0.1123 | 0.042 | 5 |
Li4Ti3Fe3(NiO8)2 (mp-851004) | 0.0874 | 0.225 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.1180 | 0.597 | 5 |
Li4Ti3Fe2Co3O16 (mp-763107) | 0.0852 | 0.050 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6980 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7016 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7090 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7053 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7062 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv O |
Final Energy/Atom-6.6468 eV |
Corrected Energy-211.0118 eV
-211.0118 eV = -186.1102 eV (uncorrected energy) - 13.6650 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)