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Rh2Br

Alexandria ALEX

Alex-ID: agm005455223 · Space group: Imma (#74)

Basic Information

Formula
Rh2Br
Alex-ID
agm005455223
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.58
ų
Cell a
8.7017
Å
Cell b
8.7017
Å
Cell c
8.7017
Å
α angle
161.03
°
β angle
149.82
°
γ angle
35.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2Br
Rh
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8581
eV/atom
Formation energy
0.6713
eV/atom
Corrected total energy
-28.7239
eV
Raw total energy
-28.7239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2258_spg74

Decomposition

RhBr3 Rh

Computed at

2023-03-19 06:29:12.056002

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: agm005455223).

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 agm005455223
data_agm005455223
_cell_length_a     8.70167
_cell_length_b     8.70167
_cell_length_c     8.70167
_cell_angle_alpha  161.02822
_cell_angle_beta   149.81927
_cell_angle_gamma  35.89207
_cell_volume       107.57720
_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
  Rh1 Rh 0.27394 0.02394 0.25000 1.00000
  Rh2 Rh 0.72606 0.97606 0.75000 1.00000
  Rh3 Rh 0.42787 0.17787 0.25000 1.00000
  Rh4 Rh 0.57213 0.82213 0.75000 1.00000
  Br1 Br 0.90517 0.65517 0.25000 1.00000
  Br2 Br 0.09483 0.34483 0.75000 1.00000
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