Final Magnetic Moment14.000 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-2.464 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Li2TiO3 + Li(CoO2)2 + Li4Ti5O12 |
Band Gap0.336 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 213.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 298.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 213.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 280.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 245.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 99.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 99.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 284.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 299.6 |
Al (mp-134) | <1 0 0> | <1 1 1> | 245.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 210.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 280.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 140.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 280.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 199.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 299.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 284.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 70.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 280.2 |
C (mp-66) | <1 1 0> | <0 1 1> | 199.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 99.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 280.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 280.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 280.2 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 298.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 280.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 280.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 210.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 99.9 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 298.6 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 99.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 280.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.1 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 99.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 210.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 210.2 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 298.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 140.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 140.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 298.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 142.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 280.2 |
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 |
---|---|---|---|
CaMn2O4 (mvc-5764) | 0.2309 | 0.122 | 3 |
CaV2O4 (mvc-5749) | 0.2432 | 0.116 | 3 |
Ca(NiO2)2 (mvc-5741) | 0.2688 | 0.167 | 3 |
Ca(FeO2)2 (mvc-6160) | 0.2681 | 0.544 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.2279 | 0.114 | 3 |
Li11Ti4Fe9O32 (mp-771347) | 0.2604 | 0.054 | 4 |
Li2V(OF)2 (mp-764272) | 0.2415 | 0.072 | 4 |
Li11Ti8Fe5O32 (mp-769463) | 0.2589 | 0.028 | 4 |
Li2V3FeO8 (mp-776146) | 0.2672 | 0.015 | 4 |
Li5Mn17(SiO16)2 (mp-768071) | 0.2338 | 1.017 | 4 |
Fe3O4 (mp-715491) | 0.4534 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.4646 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4167 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.4812 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.4775 | 0.781 | 2 |
Li4Mn3Nb2Ni3O16 (mp-762396) | 0.2912 | 0.040 | 5 |
Li4Nb3Ni3(SbO8)2 (mp-764765) | 0.2442 | 0.123 | 5 |
Li4Co3Ni2Sn3O16 (mp-775507) | 0.2903 | 0.056 | 5 |
Li4V3Ni3(SbO8)2 (mp-767203) | 0.2940 | 0.026 | 5 |
Li4Mn2Nb3Fe3O16 (mp-769626) | 0.2857 | 0.107 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6077 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5905 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6067 | 0.599 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6018 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6044 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co O |
Final Energy/Atom-6.9196 eV |
Corrected Energy-421.2153 eV
-421.2153 eV = -387.4981 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 11.2440 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)