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Cs2RhCl5O

Alexandria ALEX

Alex-ID: agm005269701 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2RhCl5O
Alex-ID
agm005269701
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
550.87
ų
Cell a
9.4372
Å
Cell b
9.4372
Å
Cell c
8.7346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhCl5O
Cs
4.00 · 22.2%
Rh
2.00 · 11.1%
Cl
10.00 · 55.6%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-1.5415
eV/atom
Corrected total energy
-68.3308
eV
Raw total energy
-66.9263
eV

Electronic Structure

Indirect band gap
0.9402
eV
Direct band gap
0.9402
eV
DOS at Fermi level
-0.1154
Total magnetisation
4.2554
μB

Additional Information

Prototype ID

ABC2D5_10_spg63

Decomposition

Cs2RhCl6 CsClO4 RhO2 CsCl

Computed at

2023-05-07 20:35:10.438588

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: agm005269701).

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 agm005269701
data_agm005269701
_cell_length_a     9.43723
_cell_length_b     9.43723
_cell_length_c     8.73457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.91602
_cell_volume       550.87234
_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 0.52923 0.47077 0.75000 1.00000
  Cs2 Cs 0.47077 0.52923 0.25000 1.00000
  Cs3 Cs 0.23111 0.76889 0.75000 1.00000
  Cs4 Cs 0.76889 0.23111 0.25000 1.00000
  Rh1 Rh 0.88561 0.11439 0.75000 1.00000
  Rh2 Rh 0.11439 0.88561 0.25000 1.00000
  Cl1 Cl 0.74753 0.25247 0.75000 1.00000
  Cl2 Cl 0.25247 0.74753 0.25000 1.00000
  Cl3 Cl 0.64815 0.88507 0.94194 1.00000
  Cl4 Cl 0.88507 0.64815 0.05806 1.00000
  Cl5 Cl 0.64815 0.88507 0.55806 1.00000
  Cl6 Cl 0.88507 0.64815 0.44194 1.00000
  Cl7 Cl 0.35185 0.11493 0.05806 1.00000
  Cl8 Cl 0.11493 0.35185 0.94194 1.00000
  Cl9 Cl 0.35185 0.11493 0.44194 1.00000
  Cl10 Cl 0.11493 0.35185 0.55806 1.00000
  O1 O 0.98870 0.01130 0.75000 1.00000
  O2 O 0.01130 0.98870 0.25000 1.00000
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