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Cs2CuCl6O

Alexandria ALEX

Alex-ID: agm004473554 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2CuCl6O
Alex-ID
agm004473554
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.34
ų
Cell a
6.8129
Å
Cell b
6.8129
Å
Cell c
7.4593
Å
α angle
62.83
°
β angle
62.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuCl6O
Cs
2.00 · 20.0%
O
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2424
eV/atom
Formation energy
-1.1651
eV/atom
Corrected total energy
-30.0052
eV
Raw total energy
-29.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.7783
Total magnetisation
0.0351
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

CsCuCl3 CsCl3 Cu(ClO)2 CsClO4

Computed at

2017-09-12 13:39:10

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: agm004473554).

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 agm004473554
data_agm004473554
_cell_length_a     6.81287
_cell_length_b     6.81287
_cell_length_c     7.45928
_cell_angle_alpha  62.82752
_cell_angle_beta   62.82752
_cell_angle_gamma  90.00000
_cell_volume       264.33577
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19104 0.19104 0.61792 1.00000
  Cl2 Cl 0.80896 0.80896 0.38208 1.00000
  Cl3 Cl 0.26980 0.26980 0.00000 1.00000
  Cl4 Cl 0.73020 0.73020 0.00000 1.00000
  Cl5 Cl 0.73020 0.26980 0.00000 1.00000
  Cl6 Cl 0.26980 0.73020 0.00000 1.00000
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