Final Magnetic Moment2.000 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-2.919 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa3MoO7 + ZnO + Mo + MoO2 |
Band Gap1.508 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> | 349.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 261.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 253.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 319.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 168.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 237.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 349.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 140.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 168.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 168.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 84.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 168.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 261.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 203.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 203.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 203.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 116.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 116.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 319.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 203.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 79.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 203.6 |
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) | 0.1423 | 0.115 | 3 |
TbNiO3 (mp-770347) | 0.1923 | 0.042 | 3 |
LuAlO3 (mp-754435) | 0.1406 | 0.082 | 3 |
BaNdO3 (mp-754307) | 0.1915 | 0.113 | 3 |
PrTiO3 (mp-753948) | 0.2418 | 0.059 | 3 |
La2MgSbO6 (mvc-13246) | 0.1012 | 0.172 | 4 |
La2ZnWO6 (mvc-15420) | 0.0410 | 0.129 | 4 |
La2ZnSnO6 (mvc-15177) | 0.0618 | 0.078 | 4 |
La2MgSnO6 (mvc-13582) | 0.1145 | 0.033 | 4 |
La2ZnSbO6 (mvc-13571) | 0.1041 | 0.189 | 4 |
In2Ag (mp-760385) | 0.6017 | 0.096 | 2 |
SiO2 (mp-10948) | 0.6852 | 0.254 | 2 |
GeO2 (mp-10913) | 0.7015 | 0.041 | 2 |
Hf2Ge (mp-1072256) | 0.6110 | 0.622 | 2 |
CeSe2 (mp-1080851) | 0.6636 | 0.124 | 2 |
CaLa9Ti5Cr5O30 (mp-694926) | 0.4872 | 0.063 | 5 |
Ca2La8Ti5Cr5O30 (mp-743953) | 0.4580 | 0.046 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.5809 | 0.015 | 5 |
SrLaMnRuO6 (mp-39239) | 0.3811 | 0.094 | 5 |
SrLaMnRuO6 (mp-690590) | 0.3546 | 0.094 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: La Zn Mo_pv O |
Final Energy/Atom-7.3111 eV |
Corrected Energy-80.8558 eV
-80.8558 eV = -73.1111 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.5310 eV (MP Advanced 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)