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Co(CuO3)2

Alexandria ALEX

Alex-ID: agm005502969 · Space group: Fmmm (#69)

Basic Information

Formula
Co(CuO3)2
Alex-ID
agm005502969
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
138.59
ų
Cell a
6.5942
Å
Cell b
6.1006
Å
Cell c
5.2557
Å
α angle
70.55
°
β angle
60.73
°
γ angle
48.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(CuO3)2
Co
1.00 · 11.1%
Cu
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4462
eV/atom
Formation energy
-0.4836
eV/atom
Corrected total energy
-49.5456
eV
Raw total energy
-43.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.7996
Total magnetisation
5.0036
μB

Additional Information

Prototype ID

AB2C6_439_spg69

Decomposition

Cu5O6 CuO5 Co3O4

Computed at

2023-03-20 08:37:54.120842

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: agm005502969).

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 agm005502969
data_agm005502969
_cell_length_a     6.59418
_cell_length_b     6.10060
_cell_length_c     5.25570
_cell_angle_alpha  70.54648
_cell_angle_beta   60.73116
_cell_angle_gamma  48.72237
_cell_volume       138.59048
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66798 0.33202 0.66798 1.00000
  Cu2 Cu 0.33202 0.66798 0.33202 1.00000
  O1 O 0.38604 0.38604 0.61396 1.00000
  O2 O 0.72312 0.04725 0.95275 1.00000
  O3 O 0.04725 0.72312 0.27688 1.00000
  O4 O 0.27688 0.95275 0.04725 1.00000
  O5 O 0.61396 0.61396 0.38604 1.00000
  O6 O 0.95275 0.27688 0.72312 1.00000
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