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Ir2Br

Alexandria ALEX

Alex-ID: agm005457215 · Space group: I4/mcm (#140)

Basic Information

Formula
Ir2Br
Alex-ID
agm005457215
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
114.44
ų
Cell a
5.7214
Å
Cell b
5.7214
Å
Cell c
5.7214
Å
α angle
127.46
°
β angle
127.46
°
γ angle
77.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Br
Ir
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
1.1610
eV/atom
Formation energy
1.0400
eV/atom
Corrected total energy
-32.5500
eV
Raw total energy
-32.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.1051
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

IrBr3 Ir

Computed at

2023-03-19 06:05:42.069137

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: agm005457215).

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 agm005457215
data_agm005457215
_cell_length_a     5.72137
_cell_length_b     5.72137
_cell_length_c     5.72137
_cell_angle_alpha  127.46348
_cell_angle_beta   127.46348
_cell_angle_gamma  77.49579
_cell_volume       114.43929
_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 0.18292 0.68292 0.86584 1.00000
  Ir2 Ir 0.81708 0.31708 0.13416 1.00000
  Ir3 Ir 0.68292 0.81708 0.50000 1.00000
  Ir4 Ir 0.31708 0.18292 0.50000 1.00000
  Br1 Br 0.75000 0.75000 0.00000 1.00000
  Br2 Br 0.25000 0.25000 0.00000 1.00000
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