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 OrderingFiM |
Formation Energy / Atom-2.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + Li4Mn5O12 + 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 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> | 219.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 247.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 195.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 187.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 220.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 132.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 302.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 192.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 202.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 242.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 247.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 44.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 192.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 308.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 225.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 82.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 308.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 283.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 308.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 187.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 192.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 283.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 341.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 219.7 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 299.5 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 220.7 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 132.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 283.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 299.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 276.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 88.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 187.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 323.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 247.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 317.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 225.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 88.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.7 |
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 |
---|---|---|---|
TiFeO3 (mp-694948) | 0.2750 | 0.715 | 3 |
Ti5Fe7O18 (mp-690492) | 0.2574 | 0.338 | 3 |
Ti7Fe13O30 (mp-705803) | 0.2661 | 0.070 | 3 |
Ti9Fe11O30 (mp-705747) | 0.2653 | 0.366 | 3 |
Ti7(Fe3O8)3 (mp-761488) | 0.2694 | 0.433 | 3 |
Li3Nb4VO12 (mp-765810) | 0.3107 | 0.028 | 4 |
Li4Co4(OF3)3 (mp-780032) | 0.3263 | 0.103 | 4 |
Li6Mn2OF11 (mp-767178) | 0.2930 | 0.039 | 4 |
Mg2AgWO6 (mvc-5923) | 0.3255 | 0.087 | 4 |
Li2Mn4OF8 (mp-765945) | 0.3192 | 0.073 | 4 |
Fe2O3 (mp-777192) | 0.4149 | 0.123 | 2 |
Fe2O3 (mp-715572) | 0.5265 | 0.077 | 2 |
Fe2O3 (mp-715276) | 0.5062 | 0.134 | 2 |
Al2O3 (mp-776490) | 0.5452 | 0.048 | 2 |
Mn2O3 (mp-565203) | 0.4632 | 0.000 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.4083 | 0.075 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.4265 | 0.058 | 5 |
Li4CrFe(WO6)2 (mp-770069) | 0.4247 | 0.460 | 5 |
Li4MnV2WO12 (mp-773239) | 0.4240 | 0.090 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.3583 | 0.104 | 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-7.6163 eV |
Corrected Energy-162.4343 eV
-162.4343 eV = -152.3260 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 1.6809 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)