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InIrBr6

Alexandria ALEX

Alex-ID: agm005807310 · Space group: C2/m (#12)

Basic Information

Formula
InIrBr6
Alex-ID
agm005807310
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.34
ų
Cell a
6.6367
Å
Cell b
6.9079
Å
Cell c
6.9079
Å
α angle
122.55
°
β angle
99.02
°
γ angle
99.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIrBr6
In
1.00 · 12.5%
Ir
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.4223
eV/atom
Corrected total energy
-25.0463
eV
Raw total energy
-25.0463
eV

Electronic Structure

Indirect band gap
0.5029
eV
Direct band gap
0.5200
eV
DOS at Fermi level
-0.1485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

InIrBr6

Computed at

2023-07-24 16:20:25.393060

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: agm005807310).

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 agm005807310
data_agm005807310
_cell_length_a     6.63667
_cell_length_b     6.90788
_cell_length_c     6.90788
_cell_angle_alpha  122.55227
_cell_angle_beta   99.01897
_cell_angle_gamma  99.01898
_cell_volume       252.34119
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.73258 0.58744 0.87539 1.00000
  Br2 Br 0.73258 0.87539 0.58744 1.00000
  Br3 Br 0.26742 0.12461 0.41256 1.00000
  Br4 Br 0.26742 0.41256 0.12461 1.00000
  Br5 Br 0.73394 0.26482 0.26482 1.00000
  Br6 Br 0.26606 0.73518 0.73518 1.00000
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