material

LaCoO3
ID:

mp-573180
Tags: Lanthanum cobaltate(III)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.585 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.077 eV

The 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.

Density
7.34 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LaCoO3
Band Gap
0.692 eV

In 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.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 28921 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuNbO3 (mp-755572) 0.0000 0.012 3
CsNbO3 (mp-1096944) 0.0000 0.252 3
CsSnI3 (mp-614013) 0.0000 0.022 3
BaRhO3 (mp-1016850) 0.0000 0.098 3
SmCoO3 (mp-24865) 0.0000 0.144 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Fe4N (mp-535) 0.0000 0.070 2
Sr3Sb2 (mp-1013583) 0.0000 0.381 2
Ni4N (mp-20839) 0.0000 2.021 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.145 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/0021-9517(83)90259-2
Three samples of LaCoO3 were prepared by two different methods and calcined at 800 or 1000 C. They had BET areas of 1, 12, and 16 m2/g and all of them showed pure perovskite X-ray diffraction pattern [...]
10.1016/j.apcatb.2006.11.011
Two nanostructured bulk LaCoO3 powders were prepared by co-precipitation and with the citrate gel method and compared with the two nanocomposites obtained depositing, by wet impregnation, cobalt oxide [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LaCoO3.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: La Co O
Final Energy/Atom
-7.1662 eV
Corrected Energy
-39.5302 eV
Uncorrected energy = -35.8312 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV Corrected energy = -39.5302 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 28921
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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)