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Cs2RhBr4

Alexandria ALEX

Alex-ID: agm002201748 · Space group: P4/mmm (#123)

Basic Information

Formula
Cs2RhBr4
Alex-ID
agm002201748
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
312.22
ų
Cell a
4.9345
Å
Cell b
7.9544
Å
Cell c
7.9544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhBr4
Cs
2.00 · 28.6%
Rh
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-1.0674
eV/atom
Corrected total energy
-23.2276
eV
Raw total energy
-23.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6367
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Cs3Rh2Br9 Rh CsBr

Computed at

2018-11-19 07:53:36

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: agm002201748).

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 agm002201748
data_agm002201748
_cell_length_a     4.93447
_cell_length_b     7.95444
_cell_length_c     7.95444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.21977
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.77940 0.77940 1.00000
  Br2 Br 0.00000 0.22060 0.22060 1.00000
  Br3 Br 0.00000 0.77940 0.22060 1.00000
  Br4 Br 0.00000 0.22060 0.77940 1.00000
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