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CsH6Rh

Alexandria ALEX

Alex-ID: agm076152525 · Space group: Cm (#8)

Basic Information

Formula
CsH6Rh
Alex-ID
agm076152525
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.50
ų
Cell a
6.1249
Å
Cell b
5.0800
Å
Cell c
7.0294
Å
α angle
64.74
°
β angle
134.97
°
γ angle
127.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH6Rh
Cs
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.1578
eV/atom
Corrected total energy
-28.9085
eV
Raw total energy
-28.9085
eV

Electronic Structure

Indirect band gap
1.8003
eV
Direct band gap
1.8003
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_36_spg2

Decomposition

H8Rh3 Cs3H9Rh2 H2

Computed at

2025-06-26 21:35:44

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: agm076152525).

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 agm076152525
data_agm076152525
_cell_length_a     6.12493
_cell_length_b     5.08004
_cell_length_c     7.02944
_cell_angle_alpha  64.74397
_cell_angle_beta   134.96871
_cell_angle_gamma  127.05410
_cell_volume       123.49522
_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 0.91336 0.46907 0.94138 1.00000
  H1 H 0.96842 0.81913 0.42398 1.00000
  H2 H 0.57909 0.20146 0.26852 1.00000
  H3 H 0.61908 0.11946 0.42534 1.00000
  H4 H 0.41745 0.73116 0.70547 1.00000
  H5 H 0.15653 0.20716 0.70587 1.00000
  H6 H 0.84145 0.73373 0.26736 1.00000
  Rh1 Rh 0.00462 0.46882 0.51209 1.00000
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