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LaCoO3

Alexandria ALEX

Alex-ID: agm002171111 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LaCoO3
Alex-ID
agm002171111
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
235.97
ų
Cell a
5.4880
Å
Cell b
5.4431
Å
Cell c
7.8996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCoO3
Co
4.00 · 20.0%
O
12.00 · 60.0%
La
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-2.6152
eV/atom
Corrected total energy
-160.0073
eV
Raw total energy
-144.0838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0738
eV
DOS at Fermi level
1.6730
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

La3CoO6 Co3O4 LaO2

Computed at

2017-04-11 12:43:30

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002171111).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002171111
data_agm002171111
_cell_length_a     5.48801
_cell_length_b     5.44309
_cell_length_c     7.89956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.97346
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.92983 0.50779 0.75000 1.00000
  O2 O 0.42983 0.99221 0.25000 1.00000
  O3 O 0.57017 0.00779 0.75000 1.00000
  O4 O 0.07017 0.49221 0.25000 1.00000
  O5 O 0.72658 0.27395 0.46109 1.00000
  O6 O 0.22658 0.22605 0.53891 1.00000
  O7 O 0.77342 0.77395 0.03891 1.00000
  O8 O 0.27342 0.72605 0.96109 1.00000
  O9 O 0.72658 0.27395 0.03891 1.00000
  O10 O 0.22658 0.22605 0.96109 1.00000
  O11 O 0.77342 0.77395 0.46109 1.00000
  O12 O 0.27342 0.72605 0.53891 1.00000
  La1 La 0.00579 0.97479 0.75000 1.00000
  La2 La 0.50579 0.52521 0.25000 1.00000
  La3 La 0.49421 0.47479 0.75000 1.00000
  La4 La 0.99421 0.02521 0.25000 1.00000
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