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CsHoRhCl6

Alexandria ALEX

Alex-ID: agm005100301 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsHoRhCl6
Alex-ID
agm005100301
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
303.60
ų
Cell a
6.5367
Å
Cell b
6.5366
Å
Cell c
8.0457
Å
α angle
88.39
°
β angle
91.61
°
γ angle
62.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoRhCl6
Cs
1.00 · 11.1%
Ho
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-1.9780
eV/atom
Corrected total energy
-38.1116
eV
Raw total energy
-38.1116
eV

Electronic Structure

Indirect band gap
1.0050
eV
Direct band gap
1.0405
eV
DOS at Fermi level
-0.0550
Total magnetisation
0.9985
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsHo2Cl7 Cs3Rh2Cl9 Rh RhCl3

Computed at

2022-08-14 07:53:21.679483

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: agm005100301).

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 agm005100301
data_agm005100301
_cell_length_a     6.53667
_cell_length_b     6.53662
_cell_length_c     8.04570
_cell_angle_alpha  88.38800
_cell_angle_beta   91.60946
_cell_angle_gamma  62.18245
_cell_volume       303.59637
_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 0.98475 0.98476 0.00000 1.00000
  Ho1 Ho 0.32224 0.32226 0.49999 1.00000
  Rh1 Rh 0.66674 0.66680 0.49997 1.00000
  Cl1 Cl 0.99657 0.37483 0.28675 1.00000
  Cl2 Cl 0.37481 0.99657 0.71325 1.00000
  Cl3 Cl 0.65293 0.37240 0.67327 1.00000
  Cl4 Cl 0.98554 0.64388 0.67005 1.00000
  Cl5 Cl 0.37234 0.65296 0.32670 1.00000
  Cl6 Cl 0.64385 0.98560 0.32994 1.00000
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