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Cu2ClO3

Alexandria ALEX

Alex-ID: agm005239848 · Space group: R-3m (#166)

Basic Information

Formula
Cu2ClO3
Alex-ID
agm005239848
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.81
ų
Cell a
5.8001
Å
Cell b
5.8001
Å
Cell c
5.8001
Å
α angle
65.62
°
β angle
65.62
°
γ angle
65.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2ClO3
Cu
4.00 · 33.3%
Cl
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
-0.6316
eV/atom
Corrected total energy
-56.4758
eV
Raw total energy
-52.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
11.1458
Total magnetisation
1.2250
μB

Additional Information

Prototype ID

AB2C3_692_spg166

Decomposition

Cu(ClO)2 Cu5O6 CuO5

Computed at

2023-05-05 07:25:23.661577

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: agm005239848).

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 agm005239848
data_agm005239848
_cell_length_a     5.80008
_cell_length_b     5.80008
_cell_length_c     5.80008
_cell_angle_alpha  65.61964
_cell_angle_beta   65.61964
_cell_angle_gamma  65.61964
_cell_volume       154.80825
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.80498 0.80498 0.80498 1.00000
  Cl2 Cl 0.19502 0.19502 0.19502 1.00000
  O1 O 0.33381 0.73298 0.73298 1.00000
  O2 O 0.73298 0.73298 0.33381 1.00000
  O3 O 0.73298 0.33381 0.73298 1.00000
  O4 O 0.66619 0.26702 0.26702 1.00000
  O5 O 0.26702 0.26702 0.66619 1.00000
  O6 O 0.26702 0.66619 0.26702 1.00000
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