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K2Cu(Cl2O)2

Alexandria ALEX

Alex-ID: agm005253996 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Cu(Cl2O)2
Alex-ID
agm005253996
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.80
ų
Cell a
6.7377
Å
Cell b
6.7377
Å
Cell c
6.7377
Å
α angle
111.26
°
β angle
111.26
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cu(Cl2O)2
K
2.00 · 22.2%
Cu
1.00 · 11.1%
Cl
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.4316
eV/atom
Corrected total energy
-34.1804
eV
Raw total energy
-32.7758
eV

Electronic Structure

Indirect band gap
0.5729
eV
Direct band gap
0.7513
eV
DOS at Fermi level
-0.1163
Total magnetisation
3.0012
μB

Additional Information

Prototype ID

AB2C2D4_274_spg139

Decomposition

K2CuCl4 Cu(ClO)2 KClO4

Computed at

2023-04-21 03:47:57.019453

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: agm005253996).

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 agm005253996
data_agm005253996
_cell_length_a     6.73774
_cell_length_b     6.73774
_cell_length_c     6.73774
_cell_angle_alpha  111.25602
_cell_angle_beta   111.25602
_cell_angle_gamma  105.95773
_cell_volume       234.80370
_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
  K1 K 0.75000 0.25000 0.50000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21175 0.78825 0.00000 1.00000
  Cl2 Cl 0.78825 0.21175 0.00000 1.00000
  Cl3 Cl 0.21175 0.21175 0.42350 1.00000
  Cl4 Cl 0.78825 0.78825 0.57650 1.00000
  O1 O 0.57594 0.57594 0.00000 1.00000
  O2 O 0.42406 0.42406 0.00000 1.00000
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