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CsIrBr5

Alexandria ALEX

Alex-ID: agm005779151 · Space group: Imm2 (#44)

Basic Information

Formula
CsIrBr5
Alex-ID
agm005779151
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
294.76
ų
Cell a
6.9758
Å
Cell b
7.4277
Å
Cell c
7.4277
Å
α angle
85.66
°
β angle
61.99
°
γ angle
61.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIrBr5
Cs
1.00 · 14.3%
Ir
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.5415
eV/atom
Corrected total energy
-21.8722
eV
Raw total energy
-21.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_335_spg44

Decomposition

CsBr3 Cs2IrBr6 IrBr3

Computed at

2023-07-13 20:20:33.600287

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: agm005779151).

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 agm005779151
data_agm005779151
_cell_length_a     6.97577
_cell_length_b     7.42766
_cell_length_c     7.42766
_cell_angle_alpha  85.66340
_cell_angle_beta   61.99293
_cell_angle_gamma  61.99291
_cell_volume       294.76358
_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 0.68493 0.00000 0.00000 1.00000
  Ir1 Ir 0.65865 0.50000 0.50000 1.00000
  Br1 Br 0.96551 0.20188 0.20188 1.00000
  Br2 Br 0.00321 0.50000 0.50000 1.00000
  Br3 Br 0.36927 0.79812 0.79812 1.00000
  Br4 Br 0.42456 0.32588 0.67412 1.00000
  Br5 Br 0.42456 0.67412 0.32588 1.00000
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