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Rh8Br

Alexandria ALEX

Alex-ID: agm005503416 · Space group: I4/mmm (#139)

Basic Information

Formula
Rh8Br
Alex-ID
agm005503416
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.11
ų
Cell a
6.1769
Å
Cell b
6.1769
Å
Cell c
6.1769
Å
α angle
95.74
°
β angle
95.74
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh8Br
Rh
8.00 · 88.9%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3833
eV/atom
Formation energy
0.3211
eV/atom
Corrected total energy
-57.5948
eV
Raw total energy
-57.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0391
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

RhBr3 Rh

Computed at

2023-03-19 12:05:57.870181

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: agm005503416).

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 agm005503416
data_agm005503416
_cell_length_a     6.17690
_cell_length_b     6.17690
_cell_length_c     6.17690
_cell_angle_alpha  95.73532
_cell_angle_beta   95.73532
_cell_angle_gamma  143.14288
_cell_volume       134.11279
_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 0.67591 0.32409 0.00000 1.00000
  Rh2 Rh 0.32409 0.67591 0.00000 1.00000
  Rh3 Rh 0.00000 0.66270 0.66270 1.00000
  Rh4 Rh 0.32409 0.32409 0.64818 1.00000
  Rh5 Rh 0.66270 0.00000 0.66270 1.00000
  Rh6 Rh 0.67591 0.67591 0.35182 1.00000
  Rh7 Rh 0.00000 0.33730 0.33730 1.00000
  Rh8 Rh 0.33730 0.00000 0.33730 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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