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IrIBr2

Alexandria ALEX

Alex-ID: agm005751489 · Space group: Cm (#8)

Basic Information

Formula
IrIBr2
Alex-ID
agm005751489
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.27
ų
Cell a
6.9870
Å
Cell b
6.6196
Å
Cell c
6.6196
Å
α angle
60.52
°
β angle
88.75
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrIBr2
Ir
2.00 · 25.0%
I
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.2126
eV/atom
Corrected total energy
-29.2146
eV
Raw total energy
-29.2146
eV

Electronic Structure

Indirect band gap
1.3069
eV
Direct band gap
1.4791
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1392_spg8

Decomposition

Ir2(IBr)3 IrBr3

Computed at

2023-07-11 19:46:02.204932

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: agm005751489).

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 agm005751489
data_agm005751489
_cell_length_a     6.98703
_cell_length_b     6.61961
_cell_length_c     6.61961
_cell_angle_alpha  60.51627
_cell_angle_beta   88.75106
_cell_angle_gamma  91.24855
_cell_volume       266.26718
_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 0.47652 0.58415 0.52463 1.00000
  Ir2 Ir 0.47652 0.91490 0.85537 1.00000
  I1 I 0.26167 0.23948 0.85392 1.00000
  I2 I 0.26166 0.58561 0.20004 1.00000
  Br1 Br 0.68323 0.62293 0.81659 1.00000
  Br2 Br 0.67525 0.89619 0.17864 1.00000
  Br3 Br 0.67524 0.26088 0.54333 1.00000
  Br4 Br 0.28478 0.88914 0.55038 1.00000
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