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BiIr2Br

Alexandria ALEX

Alex-ID: agm002804264 · Space group: I-42d (#122)

Basic Information

Formula
BiIr2Br
Alex-ID
agm002804264
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
185.78
ų
Cell a
4.9644
Å
Cell b
4.9644
Å
Cell c
8.3155
Å
α angle
72.63
°
β angle
72.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiIr2Br
Ir
4.00 · 50.0%
Bi
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0608
eV/atom
Formation energy
0.8052
eV/atom
Corrected total energy
-40.1104
eV
Raw total energy
-40.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Bi3Ir Ir BiBr3

Computed at

2017-02-23 15:07:12

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: agm002804264).

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 agm002804264
data_agm002804264
_cell_length_a     4.96444
_cell_length_b     4.96444
_cell_length_c     8.31552
_cell_angle_alpha  72.63220
_cell_angle_beta   72.63220
_cell_angle_gamma  90.00000
_cell_volume       185.78479
_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 0.52624 0.12500 0.25000 1.00000
  Ir2 Ir 0.22376 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.47376 0.75000 1.00000
  Ir4 Ir 0.87500 0.77624 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
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