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La2Co(CuO3)2

Alexandria ALEX

Alex-ID: agm004570839 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Co(CuO3)2
Alex-ID
agm004570839
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.40
ų
Cell a
5.7593
Å
Cell b
5.7593
Å
Cell c
5.9402
Å
α angle
61.00
°
β angle
61.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Co(CuO3)2
La
2.00 · 18.2%
Co
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2892
eV/atom
Formation energy
-2.0580
eV/atom
Corrected total energy
-77.6859
eV
Raw total energy
-71.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3915
Total magnetisation
1.0721
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

La2CuO4 CoCuO2

Computed at

2022-06-24 11:26:57.443615

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: agm004570839).

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 agm004570839
data_agm004570839
_cell_length_a     5.75933
_cell_length_b     5.75933
_cell_length_c     5.94017
_cell_angle_alpha  61.00202
_cell_angle_beta   61.00202
_cell_angle_gamma  60.00000
_cell_volume       141.39768
_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
  La1 La 0.78518 0.78518 0.64447 1.00000
  La2 La 0.21482 0.21482 0.35553 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41314 0.41314 0.76057 1.00000
  Cu2 Cu 0.58686 0.58686 0.23943 1.00000
  O1 O 0.76757 0.76757 0.25912 1.00000
  O2 O 0.20574 0.76757 0.25912 1.00000
  O3 O 0.76757 0.20574 0.25912 1.00000
  O4 O 0.23243 0.79426 0.74088 1.00000
  O5 O 0.79426 0.23243 0.74088 1.00000
  O6 O 0.23243 0.23243 0.74088 1.00000
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