Final Magnetic Moment0.014 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-2.934 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density6.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2(CuO2)3 + BaTiO3 + La(CuO2)2 + La2TiO5 + O2 |
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 MauguinPmma [51] |
Hall-P 2a 2a |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 288.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 311.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 44.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 111.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 155.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 264.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 111.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 200.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 177.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 125.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 111.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 44.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 111.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 222.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 44.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 111.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 22.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 200.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 222.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 200.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 266.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 333.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 177.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 355.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 266.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 272.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 200.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 88.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 266.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 176.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 177.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 311.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 311.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 244.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 311.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 222.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 355.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 288.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 44.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 266.6 |
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 |
---|---|---|---|
RbSrCl3 (mp-998155) | 0.3120 | 0.041 | 3 |
RbTlBr3 (mp-998391) | 0.3115 | 0.024 | 3 |
CsSrBr3 (mp-998297) | 0.3104 | 0.020 | 3 |
RbAgBr3 (mp-998212) | 0.3125 | 0.000 | 3 |
RbPbCl3 (mp-998605) | 0.3140 | 0.038 | 3 |
Ba3MgTa2O9 (mp-6325) | 0.2685 | 0.000 | 4 |
Ba32Sb7Pb25O96 (mp-686499) | 0.2364 | 0.000 | 4 |
Ba3Nb2ZnO9 (mp-7249) | 0.2676 | 0.000 | 4 |
Ba3Ta2CdO9 (mp-554669) | 0.2640 | 0.000 | 4 |
Ba3MnNb2O9 (mp-638406) | 0.2528 | 0.000 | 4 |
Mn4N (mp-637576) | 0.4033 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.4055 | 0.860 | 2 |
Fe4P (mp-20885) | 0.4112 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.4123 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.4123 | 0.067 | 2 |
Ba3La2Ti3Cr2O15 (mp-705457) | 0.1277 | 0.028 | 5 |
BaLaTiCrO6 (mp-39208) | 0.0951 | 0.047 | 5 |
BaLaTiCrO6 (mp-698663) | 0.1287 | 0.047 | 5 |
BaLa2TiCr2O9 (mp-743816) | 0.0878 | 0.325 | 5 |
BaLa2TiCr2O9 (mp-41732) | 0.0772 | 0.325 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6360 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv La Ti_pv Cu_pv O |
Final Energy/Atom-7.3658 eV |
Corrected Energy-311.1213 eV
Uncorrected energy = -294.6333 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -311.1213 eV
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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)