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Ir4Br5

Alexandria ALEX

Alex-ID: agm005502222 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir4Br5
Alex-ID
agm005502222
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.90
ų
Cell a
10.0301
Å
Cell b
10.0301
Å
Cell c
10.0301
Å
α angle
90.96
°
β angle
90.96
°
γ angle
165.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Br5
Ir
4.00 · 44.4%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
1.1217
eV/atom
Formation energy
0.9200
eV/atom
Corrected total energy
-35.5287
eV
Raw total energy
-35.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1326
Total magnetisation
0.0168
μB

Additional Information

Prototype ID

A4B5_77_spg139

Decomposition

IrBr3 Ir

Computed at

2023-03-19 12:12:41.168564

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: agm005502222).

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 agm005502222
data_agm005502222
_cell_length_a     10.03014
_cell_length_b     10.03014
_cell_length_c     10.03014
_cell_angle_alpha  90.96038
_cell_angle_beta   90.96038
_cell_angle_gamma  165.12273
_cell_volume       256.89735
_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 0.38653 0.00000 0.38653 1.00000
  Ir2 Ir 0.61347 0.00000 0.61347 1.00000
  Ir3 Ir 0.00000 0.61347 0.61347 1.00000
  Ir4 Ir 0.00000 0.38653 0.38653 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.33329 0.66671 0.00000 1.00000
  Br3 Br 0.66671 0.33329 0.00000 1.00000
  Br4 Br 0.66671 0.66671 0.33342 1.00000
  Br5 Br 0.33329 0.33329 0.66658 1.00000
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