Final Magnetic Moment0.207 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-3.129 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density5.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaCeO3 + BaO + Ba |
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 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] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 268.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 89.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 268.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 268.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 89.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 89.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 179.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 268.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 89.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 268.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 268.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 268.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 268.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 268.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 268.6 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 89.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 151.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 268.6 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 89.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 268.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 268.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 89.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 268.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 268.6 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ce O |
Final Energy/Atom-6.9185 eV |
Corrected Energy-569.1395 eV
-569.1395 eV = -539.6434 eV (uncorrected energy) - 29.4962 eV (MP Anion Correction)
|
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)