Final Magnetic Moment0.399 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-3.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2TiO5 + LiTi2O4 + TiO |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 261.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 248.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 87.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 305.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 262.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 305.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 174.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 248.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 305.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 305.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 305.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 87.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 107.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 183.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 305.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 262.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 261.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 183.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 305.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 248.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 262.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 174.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 305.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 263.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 305.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 305.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 305.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 174.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 244.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 175.8 |
Al (mp-134) | <1 0 0> | <1 1 0> | 261.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 186.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 183.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 261.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 62.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 263.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 305.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 186.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 305.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 305.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 261.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 107.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 310.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 305.5 |
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 |
---|---|---|---|
Pr7Mn8O24 (mp-699531) | 0.6179 | 0.025 | 3 |
La3Ni2O7 (mp-18926) | 0.6034 | 0.023 | 3 |
Sr3Sn2O7 (mp-17743) | 0.6230 | 0.003 | 3 |
La3Ti4O12 (mp-754804) | 0.6112 | 0.027 | 3 |
HfPbO3 (mp-22734) | 0.5532 | 0.009 | 3 |
Ca3Fe2(MoO6)2 (mvc-12764) | 0.6460 | 0.075 | 4 |
Ca2Nb2CoO9 (mvc-12286) | 0.6149 | 0.154 | 4 |
SrCa3Mn4O12 (mp-1094044) | 0.6426 | 0.049 | 4 |
Sr3Ca(FeO3)4 (mp-1094055) | 0.6319 | 0.013 | 4 |
CaLaMn2O6 (mvc-11813) | 0.6388 | 0.105 | 4 |
CaLa2Ti2Cr2O12 (mvc-13117) | 0.5133 | 0.098 | 5 |
CaNd2Ti2Mn2O12 (mvc-11950) | 0.5452 | 0.071 | 5 |
CaLa2Ti2Mn2O12 (mvc-14929) | 0.5555 | 0.132 | 5 |
BaLa7Mg5Nb3O24 (mp-695250) | 0.4862 | 0.052 | 5 |
Ca5La10Mn14(NiO24)2 (mvc-13252) | 0.5350 | 0.252 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Ti_pv O |
Final Energy/Atom-8.5370 eV |
Corrected Energy-179.1680 eV
-179.1680 eV = -170.7405 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)