Final Magnetic Moment1.004 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-2.045 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.278 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 + LiCuO2 + Fe2O3 + TiO2 + O2 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <0 1 1> | 116.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 116.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 167.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 243.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 304.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 283.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 304.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 167.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 243.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 226.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 226.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 283.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 243.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 226.9 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 232.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 243.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 182.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 304.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 226.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 83.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 259.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 251.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 340.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 304.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 226.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 56.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 114.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 340.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 251.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 243.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 243.4 |
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(CoO2)2 (mp-771481) | 0.2077 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.1250 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.1546 | 0.088 | 3 |
LiTi2O4 (mp-776170) | 0.1476 | 0.042 | 3 |
Li4Mn3Cr5O16 (mp-771517) | 0.1023 | 0.039 | 4 |
Li4Ti3Cr5O16 (mp-771516) | 0.1008 | 0.045 | 4 |
Li2V3CrO8 (mp-777666) | 0.0996 | 0.026 | 4 |
Li4Cr5Fe3O16 (mp-773204) | 0.1050 | 0.929 | 4 |
Li4Mn5Fe3O16 (mp-772481) | 0.0900 | 0.051 | 4 |
Fe3O4 (mp-715491) | 0.3227 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3265 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2709 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3083 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3342 | 0.785 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.1029 | 0.897 | 5 |
Li4Ti3V3Cr2O16 (mp-773936) | 0.1010 | 0.028 | 5 |
Li4V3Cr3(FeO8)2 (mp-773698) | 0.1104 | 0.591 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.1113 | 0.894 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.0826 | 0.852 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6803 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6706 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6749 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6769 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6796 | 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 Cu_pv O |
Final Energy/Atom-6.4971 eV |
Corrected Energy-201.3556 eV
-201.3556 eV = -181.9200 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.1990 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)