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CsH4Rh

Alexandria ALEX

Alex-ID: agm007357776 · Space group: P-1 (#2)

Basic Information

Formula
CsH4Rh
Alex-ID
agm007357776
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.92
ų
Cell a
4.8329
Å
Cell b
6.3378
Å
Cell c
7.0542
Å
α angle
113.77
°
β angle
110.24
°
γ angle
88.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH4Rh
Cs
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-45.6244
eV
Raw total energy
-45.6244
eV

Electronic Structure

Indirect band gap
1.0836
eV
Direct band gap
1.0970
eV
DOS at Fermi level
-0.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

H8Rh3 Cs3H9Rh2 H2

Computed at

2024-04-07 08:08:58

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: agm007357776).

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 agm007357776
data_agm007357776
_cell_length_a     4.83291
_cell_length_b     6.33784
_cell_length_c     7.05416
_cell_angle_alpha  113.76955
_cell_angle_beta   110.24396
_cell_angle_gamma  88.46202
_cell_volume       183.92408
_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 0.23347 0.32186 0.16243 1.00000
  Cs2 Cs 0.76653 0.67814 0.83757 1.00000
  H1 H 0.81048 0.67407 0.28945 1.00000
  H2 H 0.56354 0.16067 0.82555 1.00000
  H3 H 0.04464 0.97700 0.66868 1.00000
  H4 H 0.44893 0.80497 0.46912 1.00000
  H5 H 0.18952 0.32593 0.71055 1.00000
  H6 H 0.43646 0.83933 0.17445 1.00000
  H7 H 0.95536 0.02300 0.33132 1.00000
  H8 H 0.55107 0.19503 0.53088 1.00000
  Rh1 Rh 0.70656 0.91645 0.40693 1.00000
  Rh2 Rh 0.29344 0.08355 0.59307 1.00000
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