Final Magnetic Moment0.002 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-3.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density6.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2TiO5 + ZnO |
Band Gap2.963 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 219.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 44.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 312.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 44.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 222.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 181.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 219.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 351.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 109.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 222.9 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 254.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 133.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 55.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 142.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 178.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 312.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 95.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 178.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 317.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 223.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 159.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.0 |
Al (mp-134) | <1 1 1> | <0 1 1> | 54.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 222.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 109.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 223.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 213.6 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 178.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.0 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 133.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 78.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 133.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 78.4 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 190.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 222.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 317.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 287.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.8 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 272.5 |
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 |
---|---|---|---|
CeGaO3 (mp-1019598) | 0.2199 | 0.125 | 3 |
LaFeO3 (mp-542920) | 0.1952 | 0.028 | 3 |
LaVO3 (mp-19350) | 0.2150 | 0.000 | 3 |
CdGeO3 (mp-13003) | 0.1967 | 0.118 | 3 |
NdMnO3 (mp-565535) | 0.2125 | 0.000 | 3 |
La2MgTiO6 (mp-6457) | 0.1165 | 0.008 | 4 |
La2MnVO6 (mp-565856) | 0.1021 | 0.046 | 4 |
Sr2UMnO6 (mp-566908) | 0.1304 | 0.179 | 4 |
Ca2MgWO6 (mp-19324) | 0.1254 | 0.000 | 4 |
Na2SnTeO6 (mp-10349) | 0.1316 | 0.039 | 4 |
FeSb3 (mp-971669) | 0.6575 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6634 | 0.038 | 2 |
CoSb3 (mp-1317) | 0.6742 | 0.000 | 2 |
SrLaMnSbO6 (mp-743873) | 0.1625 | 0.017 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1823 | 0.000 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1800 | 0.206 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1802 | 0.056 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1786 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ti_pv Zn O |
Final Energy/Atom-7.8580 eV |
Corrected Energy-165.5869 eV
-165.5869 eV = -157.1594 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)