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 OrderingNM |
Formation Energy / Atom-3.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density6.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2TiO5 + ZnO |
Band Gap3.083 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 334.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 308.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 231.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 164.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 231.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 231.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 306.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 246.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 308.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 362.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 164.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 82.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 231.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 82.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 164.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 231.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 362.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 195.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 111.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 195.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 306.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 306.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 334.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 306.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 231.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 111.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 111.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 195.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 77.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 77.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 250.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 82.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 362.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 164.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 83.6 |
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 |
---|---|---|---|
BaPrO3 (mp-6910) | 0.2322 | 0.115 | 3 |
YReN3 (mp-989611) | 0.2286 | 0.032 | 3 |
DyAlO3 (mp-754936) | 0.2318 | 0.041 | 3 |
LuAlO3 (mp-754435) | 0.2309 | 0.082 | 3 |
PrTiO3 (mp-753948) | 0.2201 | 0.059 | 3 |
La2MgTiO6 (mvc-11012) | 0.1457 | 0.020 | 4 |
La2MgCoO6 (mvc-15464) | 0.1382 | 0.048 | 4 |
La2MgWO6 (mvc-15459) | 0.1762 | 0.133 | 4 |
La2ZnCrO6 (mvc-13687) | 0.1029 | 0.081 | 4 |
La2VZnO6 (mvc-13672) | 0.0865 | 0.038 | 4 |
In2Ag (mp-760385) | 0.6091 | 0.096 | 2 |
SiO2 (mp-10948) | 0.7321 | 0.254 | 2 |
GeO2 (mp-10913) | 0.7465 | 0.041 | 2 |
Hf2Ge (mp-1072256) | 0.6156 | 0.622 | 2 |
CeSe2 (mp-1080851) | 0.7213 | 0.127 | 2 |
CaLa9Ti5Cr5O30 (mp-694926) | 0.3646 | 0.063 | 5 |
Ca2La8Ti5Cr5O30 (mp-743953) | 0.3298 | 0.045 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.4483 | 0.015 | 5 |
SrLaMnRuO6 (mp-39239) | 0.2564 | 0.093 | 5 |
SrLaMnRuO6 (mp-690590) | 0.2277 | 0.093 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ti_pv Zn O |
Final Energy/Atom-7.8410 eV |
Corrected Energy-82.6234 eV
-82.6234 eV = -78.4096 eV (uncorrected energy) - 4.2137 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)