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Ir(BrCl3)2

Alexandria ALEX

Alex-ID: agm005759814 · Space group: C2/c (#15)

Basic Information

Formula
Ir(BrCl3)2
Alex-ID
agm005759814
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
623.10
ų
Cell a
6.6298
Å
Cell b
9.7407
Å
Cell c
9.7407
Å
α angle
82.18
°
β angle
89.26
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(BrCl3)2
Ir
2.00 · 11.1%
Br
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.5811
eV/atom
Corrected total energy
-49.9191
eV
Raw total energy
-49.9191
eV

Electronic Structure

Indirect band gap
0.1538
eV
Direct band gap
0.1540
eV
DOS at Fermi level
9.3478
Total magnetisation
2.0598
μB

Additional Information

Prototype ID

AB2C6_1192_spg15

Decomposition

IrCl4 BrCl

Computed at

2023-07-06 17:40:19.378409

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: agm005759814).

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 agm005759814
data_agm005759814
_cell_length_a     6.62982
_cell_length_b     9.74073
_cell_length_c     9.74073
_cell_angle_alpha  82.17635
_cell_angle_beta   89.26295
_cell_angle_gamma  89.26294
_cell_volume       623.10294
_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
  Ir1 Ir 0.25000 0.93428 0.06572 1.00000
  Ir2 Ir 0.75000 0.06572 0.93428 1.00000
  Br1 Br 0.16987 0.35526 0.35765 1.00000
  Br2 Br 0.33013 0.64235 0.64474 1.00000
  Br3 Br 0.83013 0.64474 0.64235 1.00000
  Br4 Br 0.66987 0.35765 0.35526 1.00000
  Cl1 Cl 0.41743 0.22191 0.49190 1.00000
  Cl2 Cl 0.08257 0.50810 0.77809 1.00000
  Cl3 Cl 0.58257 0.77809 0.50810 1.00000
  Cl4 Cl 0.91743 0.49190 0.22191 1.00000
  Cl5 Cl 0.88845 0.08998 0.71766 1.00000
  Cl6 Cl 0.61155 0.28234 0.91002 1.00000
  Cl7 Cl 0.11155 0.91002 0.28234 1.00000
  Cl8 Cl 0.38845 0.71766 0.08998 1.00000
  Cl9 Cl 0.06157 0.14901 0.01453 1.00000
  Cl10 Cl 0.43843 0.98547 0.85099 1.00000
  Cl11 Cl 0.93843 0.85099 0.98547 1.00000
  Cl12 Cl 0.56157 0.01453 0.14901 1.00000
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