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 OrderingAFM |
Formation Energy / Atom-2.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + LiMnO2 + Li2TiO3 |
Band Gap1.479 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 135.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 217.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 277.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 237.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 281.9 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 318.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 162.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 298.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 278.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 284.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 284.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 199.2 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 337.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 198.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 81.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 237.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 215.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 199.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 277.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 243.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 284.0 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 290.6 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 337.2 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 159.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 284.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 324.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 144.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 162.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 199.2 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 199.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 190.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 198.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 135.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 284.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 162.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 284.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 135.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 159.4 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 294.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 202.8 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 1> | 267.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 290.6 |
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 |
---|---|---|---|
LiMnO2 (mp-772021) | 0.2815 | 0.050 | 3 |
Li7V5O12 (mp-776654) | 0.2354 | 0.035 | 3 |
Li3TaO4 (mp-558294) | 0.2427 | 0.001 | 3 |
Li4WO5 (mp-566981) | 0.2734 | 0.000 | 3 |
Li4TeO5 (mp-4804) | 0.2036 | 0.000 | 3 |
Li3VO3F (mp-764908) | 0.2231 | 0.115 | 4 |
Li5Mn3V2O10 (mp-771627) | 0.2195 | 0.050 | 4 |
Li2MnO2F (mp-767025) | 0.2334 | 0.090 | 4 |
Li2MnO2F (mp-853170) | 0.2352 | 0.093 | 4 |
Li5Mn3(CoO5)2 (mp-765794) | 0.2280 | 0.079 | 4 |
Te2Au (mp-1662) | 0.6064 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4230 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5179 | 0.010 | 2 |
BaO (mp-776658) | 0.5602 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5327 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5442 | 0.139 | 5 |
Te (mp-570459) | 0.6709 | 0.044 | 1 |
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-7.1168 eV |
Corrected Energy-308.8020 eV
-308.8020 eV = -284.6711 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 10.0851 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)