Final Magnetic Moment0.829 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-3.658 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density5.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2TiO5 + LiTiO2 |
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) | <1 1 0> | <0 0 1> | 220.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 140.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 44.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 326.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 109.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 311.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 188.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 221.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 176.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 44.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 345.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 281.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 54.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 44.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 44.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 221.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 309.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 251.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 108.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 221.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 133.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 220.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 281.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 140.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 251.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 251.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 217.3 |
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 |
---|---|---|---|
CaVO3 (mvc-13158) | 0.2908 | 0.009 | 3 |
LaGaO3 (mp-5837) | 0.3303 | 0.033 | 3 |
SrSnO3 (mp-2879) | 0.3367 | 0.000 | 3 |
LaCrO3 (mp-19281) | 0.3409 | 0.000 | 3 |
SrZrO3 (mp-4387) | 0.3361 | 0.000 | 3 |
CaNdMn2O6 (mp-744199) | 0.2682 | 0.004 | 4 |
Sr2MgUO6 (mp-972112) | 0.3059 | 0.020 | 4 |
LiLa3Ti2O9 (mp-766995) | 0.2135 | 0.027 | 4 |
NaSr4(SbO4)3 (mp-17433) | 0.2960 | 0.022 | 4 |
Sr2UCoO6 (mp-24886) | 0.3073 | 0.192 | 4 |
Pb3O4 (mp-636813) | 0.6882 | 0.038 | 2 |
Pb2O3 (mp-690722) | 0.7343 | 0.211 | 2 |
Ca6Nd6ScMn11O36 (mp-698723) | 0.2064 | 0.227 | 5 |
Ca14La6Mg3Ti17O60 (mp-695227) | 0.2123 | 0.011 | 5 |
Ca9LaTi8Mn2O30 (mp-694916) | 0.2490 | 0.031 | 5 |
Ca2La2MgTi3O12 (mp-676461) | 0.1972 | 0.032 | 5 |
Ca9LaTi6Mn4O30 (mp-706246) | 0.2635 | 0.033 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Ti_pv O |
Final Energy/Atom-8.4723 eV |
Corrected Energy-177.8738 eV
-177.8738 eV = -169.4463 eV (uncorrected energy) - 8.4275 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)