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IrBr2

Alexandria ALEX

Alex-ID: agm005457230 · Space group: C2/m (#12)

Basic Information

Formula
IrBr2
Alex-ID
agm005457230
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.40
ų
Cell a
7.2162
Å
Cell b
7.2162
Å
Cell c
7.7309
Å
α angle
69.42
°
β angle
69.42
°
γ angle
29.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrBr2
Ir
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
0.1147
eV/atom
Corrected total energy
-23.7250
eV
Raw total energy
-23.7250
eV

Electronic Structure

Indirect band gap
0.0565
eV
Direct band gap
0.3223
eV
DOS at Fermi level
3.2846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_300_spg12

Decomposition

IrBr3 Ir

Computed at

2023-03-19 05:55:04.261117

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: agm005457230).

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 agm005457230
data_agm005457230
_cell_length_a     7.21621
_cell_length_b     7.21621
_cell_length_c     7.73093
_cell_angle_alpha  69.41637
_cell_angle_beta   69.41637
_cell_angle_gamma  29.62911
_cell_volume       185.40076
_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 0.51997 0.51997 0.81524 1.00000
  Ir2 Ir 0.48003 0.48003 0.18476 1.00000
  Br1 Br 0.14624 0.14624 0.73186 1.00000
  Br2 Br 0.90365 0.90365 0.80984 1.00000
  Br3 Br 0.85376 0.85376 0.26814 1.00000
  Br4 Br 0.09635 0.09635 0.19016 1.00000
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