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RhIBr

Alexandria ALEX

Alex-ID: agm002042017 · Space group: Cm (#8)

Basic Information

Formula
RhIBr
Alex-ID
agm002042017
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.23
ų
Cell a
9.3520
Å
Cell b
3.8011
Å
Cell c
12.8261
Å
α angle
90.00
°
β angle
132.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhIBr
I
4.00 · 33.3%
Rh
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-43.7350
eV
Raw total energy
-43.7350
eV

Electronic Structure

Indirect band gap
0.0102
eV
Direct band gap
0.4319
eV
DOS at Fermi level
0.8481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3455_spg8

Decomposition

Rh2(IBr)3 Rh

Computed at

2021-09-30 12:25:06

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: agm002042017).

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 agm002042017
data_agm002042017
_cell_length_a     9.35203
_cell_length_b     3.80109
_cell_length_c     12.82608
_cell_angle_alpha  90.00000
_cell_angle_beta   132.11183
_cell_angle_gamma  90.00000
_cell_volume       338.23316
_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
  I1 I 0.92628 0.00000 0.55104 1.00000
  I2 I 0.92628 0.50000 0.05104 1.00000
  I3 I 0.78802 0.00000 0.74060 1.00000
  I4 I 0.78802 0.50000 0.24060 1.00000
  Rh1 Rh 0.15431 0.00000 0.22810 1.00000
  Rh2 Rh 0.15431 0.50000 0.72810 1.00000
  Rh3 Rh 0.03864 0.00000 0.39613 1.00000
  Rh4 Rh 0.03864 0.50000 0.89613 1.00000
  Br1 Br 0.38880 0.00000 0.87224 1.00000
  Br2 Br 0.38880 0.50000 0.37224 1.00000
  Br3 Br 0.26656 0.00000 0.06290 1.00000
  Br4 Br 0.26656 0.50000 0.56290 1.00000
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