Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.805 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Li4TiO4 |
Band Gap2.382 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 [5] |
HallC 2y |
Point Group2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 238.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 120.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 143.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 300.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 210.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 210.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 165.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 223.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 265.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 330.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 110.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 210.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 150.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 270.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 265.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 143.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 331.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 90.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 143.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 281.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 165.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 220.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 210.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 55.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 223.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 165.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 165.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 218.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 265.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 360.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 331.0 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 291.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 300.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 238.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 275.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 174.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 265.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 265.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 74.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 120.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 174.5 |
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 |
---|---|---|---|
Li8Mn2O9 (mp-773635) | 0.2384 | 0.171 | 3 |
Li7Mn4O12 (mp-764763) | 0.2404 | 0.042 | 3 |
Li6Cr2O7 (mp-771430) | 0.1424 | 0.116 | 3 |
Li6Cr2O7 (mp-770694) | 0.1138 | 0.050 | 3 |
Li8Fe2O9 (mp-773577) | 0.2109 | 0.178 | 3 |
Li4Mn2Ni3O10 (mp-762854) | 0.2336 | 0.075 | 4 |
Li3MgNi3O8 (mp-772324) | 0.2473 | 0.065 | 4 |
Li3V3CrO8 (mp-769596) | 0.2374 | 0.072 | 4 |
Li3VCr3O8 (mp-769583) | 0.2307 | 0.039 | 4 |
Li4Nb2Fe3O10 (mp-769502) | 0.2463 | 0.033 | 4 |
Fe10O11 (mp-764330) | 0.2523 | 0.057 | 2 |
Fe8O9 (mp-763787) | 0.2810 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.2858 | 0.350 | 2 |
Fe8O9 (mp-705588) | 0.3004 | 0.050 | 2 |
Fe10O11 (mp-714908) | 0.3118 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3059 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv O |
Final Energy/Atom-6.6029 eV |
Corrected Energy-103.9595 eV
-103.9595 eV = -99.0435 eV (uncorrected energy) - 4.9160 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)