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Ir(RhBr)2

Alexandria ALEX

Alex-ID: agm005409837 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir(RhBr)2
Alex-ID
agm005409837
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.25
ų
Cell a
5.1939
Å
Cell b
5.1939
Å
Cell c
5.1939
Å
α angle
122.38
°
β angle
122.38
°
γ angle
85.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(RhBr)2
Ir
1.00 · 20.0%
Rh
2.00 · 40.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1182
eV/atom
Formation energy
0.8809
eV/atom
Corrected total energy
-22.5052
eV
Raw total energy
-22.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

Ir3Rh4 RhBr3

Computed at

2023-03-17 10:50:35.606627

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: agm005409837).

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 agm005409837
data_agm005409837
_cell_length_a     5.19390
_cell_length_b     5.19390
_cell_length_c     5.19390
_cell_angle_alpha  122.38130
_cell_angle_beta   122.38130
_cell_angle_gamma  85.92269
_cell_volume       95.24639
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.69040 0.69040 0.00000 1.00000
  Br2 Br 0.30960 0.30960 0.00000 1.00000
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