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CsCrRhCl6

Alexandria ALEX

Alex-ID: agm005100292 · Space group: C2 (#5)

Basic Information

Formula
CsCrRhCl6
Alex-ID
agm005100292
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
274.19
ų
Cell a
6.4786
Å
Cell b
6.2729
Å
Cell c
7.8810
Å
α angle
89.21
°
β angle
88.48
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCrRhCl6
Cs
1.00 · 11.1%
Cr
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.4495
eV/atom
Corrected total energy
-38.4000
eV
Raw total energy
-38.4000
eV

Electronic Structure

Indirect band gap
0.5248
eV
Direct band gap
0.5751
eV
DOS at Fermi level
0.0074
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Cs3Cr2Cl9 CrCl3 Rh RhCl3

Computed at

2022-12-21 16:29:12.788822

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: agm005100292).

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 agm005100292
data_agm005100292
_cell_length_a     6.47859
_cell_length_b     6.27293
_cell_length_c     7.88103
_cell_angle_alpha  89.20676
_cell_angle_beta   88.47726
_cell_angle_gamma  58.91276
_cell_volume       274.18754
_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 0.01432 0.97139 0.00006 1.00000
  Cr1 Cr 0.66795 0.66407 0.49999 1.00000
  Rh1 Rh 0.33495 0.32999 0.49997 1.00000
  Cl1 Cl 0.96708 0.37995 0.31331 1.00000
  Cl2 Cl 0.36974 0.99775 0.67095 1.00000
  Cl3 Cl 0.65298 0.37982 0.68668 1.00000
  Cl4 Cl 0.99225 0.63966 0.65709 1.00000
  Cl5 Cl 0.36814 0.63965 0.34283 1.00000
  Cl6 Cl 0.63235 0.99778 0.32904 1.00000
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