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Cu3IrCl8

Alexandria ALEX

Alex-ID: agm005996841 · Space group: C222 (#21)

Basic Information

Formula
Cu3IrCl8
Alex-ID
agm005996841
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
261.18
ų
Cell a
6.1285
Å
Cell b
6.1285
Å
Cell c
7.3557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3IrCl8
Cu
3.00 · 25.0%
Ir
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.8431
eV/atom
Corrected total energy
-41.4885
eV
Raw total energy
-41.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
7.0533
Total magnetisation
1.8916
μB

Additional Information

Prototype ID

AB3C8_54_spg21

Decomposition

Cu3Cl4 IrCl3 CuCl2

Computed at

2023-09-07 22:42:11.821942

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: agm005996841).

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 agm005996841
data_agm005996841
_cell_length_a     6.12853
_cell_length_b     6.12853
_cell_length_c     7.35571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.02573
_cell_volume       261.18004
_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 0.00000 0.50000 0.24218 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.75782 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.73558 0.26442 0.50000 1.00000
  Cl2 Cl 0.72849 0.27151 0.00000 1.00000
  Cl3 Cl 0.72093 0.74390 0.72710 1.00000
  Cl4 Cl 0.74390 0.72093 0.27290 1.00000
  Cl5 Cl 0.25610 0.27907 0.27290 1.00000
  Cl6 Cl 0.27907 0.25610 0.72710 1.00000
  Cl7 Cl 0.27151 0.72849 0.00000 1.00000
  Cl8 Cl 0.26442 0.73558 0.50000 1.00000
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