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CsCu2IrCl8

Alexandria ALEX

Alex-ID: agm004882732 · Space group: R32 (#155)

Basic Information

Formula
CsCu2IrCl8
Alex-ID
agm004882732
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
385.95
ų
Cell a
6.9485
Å
Cell b
6.9485
Å
Cell c
10.0645
Å
α angle
69.81
°
β angle
69.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2IrCl8
Cs
1.00 · 8.3%
Cu
2.00 · 16.7%
Ir
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-1.0220
eV/atom
Corrected total energy
-40.3318
eV
Raw total energy
-40.3318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
9.8924
Total magnetisation
1.9428
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

CsCu4Cl7 Cs2IrCl6 CuCl2 IrCl3

Computed at

2022-12-19 21:37:54.398550

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: agm004882732).

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 agm004882732
data_agm004882732
_cell_length_a     6.94849
_cell_length_b     6.94849
_cell_length_c     10.06454
_cell_angle_alpha  69.80620
_cell_angle_beta   69.80620
_cell_angle_gamma  60.00000
_cell_volume       385.95309
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.76048 0.76048 0.71857 1.00000
  Cu2 Cu 0.23952 0.23952 0.28143 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.68170 0.68170 0.95491 1.00000
  Cl2 Cl 0.31830 0.31830 0.04509 1.00000
  Cl3 Cl 0.44023 0.36386 0.33977 1.00000
  Cl4 Cl 0.63614 0.55977 0.66023 1.00000
  Cl5 Cl 0.14386 0.63614 0.66023 1.00000
  Cl6 Cl 0.36386 0.85614 0.33977 1.00000
  Cl7 Cl 0.85614 0.44023 0.33977 1.00000
  Cl8 Cl 0.55977 0.14386 0.66023 1.00000
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