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Cs2IrBr5Cl

Alexandria ALEX

Alex-ID: agm005167764 · Space group: I4mm (#107)

Basic Information

Formula
Cs2IrBr5Cl
Alex-ID
agm005167764
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
326.02
ų
Cell a
7.7460
Å
Cell b
7.7460
Å
Cell c
7.7460
Å
α angle
89.10
°
β angle
120.52
°
γ angle
120.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IrBr5Cl
Cs
2.00 · 22.2%
Ir
1.00 · 11.1%
Br
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.0804
eV/atom
Corrected total energy
-29.9159
eV
Raw total energy
-29.9159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8773
Total magnetisation
1.0875
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs2IrBr6 Cs2IrCl6

Computed at

2023-01-19 23:49:17.469954

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: agm005167764).

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 agm005167764
data_agm005167764
_cell_length_a     7.74603
_cell_length_b     7.74603
_cell_length_c     7.74603
_cell_angle_alpha  89.10282
_cell_angle_beta   120.51933
_cell_angle_gamma  120.51933
_cell_volume       326.01824
_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 0.50000 0.24890 0.74890 1.00000
  Cs2 Cs 0.50000 0.74890 0.24890 1.00000
  Ir1 Ir 1.00000 0.99880 0.99880 1.00000
  Br1 Br 0.46106 0.22883 0.22883 1.00000
  Br2 Br 0.53894 0.76777 0.76777 1.00000
  Br3 Br 0.00000 0.76777 0.22883 1.00000
  Br4 Br 0.00000 0.22883 0.76777 1.00000
  Br5 Br 1.00000 0.22526 0.22526 1.00000
  Cl1 Cl 0.00000 0.78497 0.78497 1.00000
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