Final Magnetic Moment11.001 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-2.539 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2Ti3MnO8 + TiO2 |
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 MauguinP1 [2] |
Hall-P 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> | <1 0 0> | 192.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 128.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 180.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 113.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 335.0 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 0> | 169.6 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 310.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 226.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 188.8 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 282.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 205.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 270.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.4 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 150.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 113.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 283.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 150.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 113.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 249.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 332.0 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 282.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.4 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 205.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 151.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 295.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 325.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 322.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 307.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 282.7 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 282.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 205.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 226.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 188.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 290.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 186.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 200.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 246.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 197.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 162.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 207.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 290.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 186.3 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 200.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 206.1 |
Te2W (mp-22693) | <0 1 0> | <1 -1 -1> | 310.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 283.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 322.5 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 282.7 |
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 |
---|---|---|---|
Li2V5O10 (mp-762287) | 0.3532 | 0.058 | 3 |
Li8Mn2O7 (mp-770513) | 0.5064 | 0.106 | 3 |
Li2Mn5O10 (mp-763695) | 0.3472 | 0.091 | 3 |
Li2(FeO2)5 (mp-762529) | 0.3896 | 0.132 | 3 |
Li4(CoO2)7 (mp-699137) | 0.5134 | 0.175 | 3 |
Li2Ti2Fe3O10 (mp-762700) | 0.5421 | 0.081 | 4 |
LiMn2O3F (mp-767115) | 0.5771 | 0.098 | 4 |
Li2Ti2V3O10 (mp-763671) | 0.3988 | 0.049 | 4 |
Li2Mn5(CuO6)2 (mp-849474) | 0.5903 | 0.084 | 4 |
Li2CuSbO5 (mp-753557) | 0.5727 | 0.065 | 4 |
Sr4N3 (mp-685023) | 0.5931 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.6392 | 0.191 | 2 |
Rh3S4 (mp-29841) | 0.6574 | 0.000 | 2 |
Fe3O4 (mp-715438) | 0.6178 | 0.108 | 2 |
Hf3N4 (mp-776470) | 0.6453 | 0.000 | 2 |
Li4Ti2Nb3Cu3O16 (mp-752651) | 0.7159 | 0.098 | 5 |
Li4V2Co3Sn3O16 (mp-778338) | 0.7384 | 0.130 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.5099 eV |
Corrected Energy-139.7346 eV
-139.7346 eV = -127.6691 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 5.0426 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)