Final Magnetic Moment8.996 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-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + FeO + Li2TiO3 |
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 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 0> | 197.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 161.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 272.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 306.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 326.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 287.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 323.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 161.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 229.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 139.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 269.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 76.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 143.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 233.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 155.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 279.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 341.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 116.9 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 139.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 323.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 287.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 305.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 269.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 287.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 323.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 326.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 197.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 89.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 155.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 125.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 269.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 233.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 139.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 272.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 341.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 341.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 305.8 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 257.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 143.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 233.9 |
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 |
---|---|---|---|
Li23Ni17O40 (mp-705828) | 0.1795 | 0.023 | 3 |
LiCoO2 (mp-853240) | 0.1626 | 0.037 | 3 |
Li3MnO4 (mp-773369) | 0.1709 | 0.065 | 3 |
Li5Fe11O16 (mp-762692) | 0.1662 | 0.043 | 3 |
LiCoO2 (mp-1097885) | 0.1786 | 0.043 | 3 |
Li4AlCr3O8 (mp-771377) | 0.1408 | 0.031 | 4 |
Li4AlCr3O8 (mp-770240) | 0.1448 | 0.204 | 4 |
Li4Cr3NiO8 (mp-770046) | 0.1428 | 0.017 | 4 |
Li4Cr3NiO8 (mp-769743) | 0.1387 | 0.017 | 4 |
Li3Ti(CoO3)2 (mp-771220) | 0.1237 | 0.083 | 4 |
LiTe3 (mp-27466) | 0.2990 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3452 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3369 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3271 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3264 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4790 | 0.005 | 5 |
Hg (mp-982872) | 0.5112 | 0.020 | 1 |
Sb (mp-632286) | 0.4343 | 0.059 | 1 |
Te (mp-570459) | 0.4680 | 0.044 | 1 |
Te (mp-10654) | 0.5411 | 0.047 | 1 |
Te (mp-105) | 0.4382 | 0.047 | 1 |
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-6.6232 eV |
Corrected Energy-89.1587 eV
-89.1587 eV = -79.4789 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.2137 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)