Final Magnetic Moment0.095 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-3.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density5.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2Ti2O7 + Li7Ti11O24 + LaNbO4 + Li2TiO3 + LiNbO2 |
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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 155.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 217.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 155.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 155.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 155.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 279.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 217.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 341.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 31.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 217.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 217.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 248.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 341.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 279.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 341.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 217.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 155.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 217.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 217.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 189.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 155.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 187.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 217.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 310.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 155.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 62.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 279.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 31.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 155.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 248.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 279.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 310.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 217.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 217.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 310.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 248.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 248.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 155.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 279.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 155.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 155.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 93.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 248.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 279.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 279.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 217.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 217.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 93.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 279.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2Ti3O8 (mvc-14876) | 0.6371 | 0.209 | 3 |
Ba2V3O8 (mvc-1098) | 0.7058 | 0.302 | 3 |
Ba2Ni3O8 (mvc-13721) | 0.7036 | 0.331 | 3 |
Ba2Co3O8 (mvc-1112) | 0.7115 | 0.318 | 3 |
Ba2Cr3O8 (mvc-1121) | 0.7036 | 0.343 | 3 |
SrLi2Ta2O7 (mp-6259) | 0.4440 | 0.002 | 4 |
SrLi2Nb2O7 (mp-561294) | 0.4331 | 0.017 | 4 |
Sr3Li2Nb4O13 (mp-756781) | 0.3500 | 0.017 | 4 |
Sr2Li2Nb4O13 (mp-753864) | 0.5108 | 0.027 | 4 |
Li2CaTa2O7 (mp-557861) | 0.4672 | 0.026 | 4 |
Li2La3Ti2Nb2O13 (mp-776497) | 0.3150 | 0.107 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Ti_pv Nb_pv O |
Final Energy/Atom-8.3294 eV |
Corrected Energy-376.4219 eV
-376.4219 eV = -358.1624 eV (uncorrected energy) - 18.2595 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)