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Cs2(H2Rh)3

Alexandria ALEX

Alex-ID: agm007264440 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs2(H2Rh)3
Alex-ID
agm007264440
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
377.49
ų
Cell a
6.9947
Å
Cell b
6.9947
Å
Cell c
8.0895
Å
α angle
85.64
°
β angle
85.64
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(H2Rh)3
Cs
4.00 · 18.2%
H
12.00 · 54.5%
Rh
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.1692
eV/atom
Corrected total energy
-90.1326
eV
Raw total energy
-90.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
7.6508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_771_spg15

Decomposition

Cs3H9Rh2 Rh

Computed at

2024-03-26 07:29:04.037964

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: agm007264440).

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 agm007264440
data_agm007264440
_cell_length_a     6.99468
_cell_length_b     6.99468
_cell_length_c     8.08946
_cell_angle_alpha  85.64157
_cell_angle_beta   85.64157
_cell_angle_gamma  73.35493
_cell_volume       377.49096
_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 0.31515 0.29426 0.11547 1.00000
  Cs2 Cs 0.29426 0.31515 0.61547 1.00000
  Cs3 Cs 0.68485 0.70574 0.88453 1.00000
  Cs4 Cs 0.70574 0.68485 0.38453 1.00000
  H1 H 0.12858 0.69747 0.26802 1.00000
  H2 H 0.69212 0.23828 0.42102 1.00000
  H3 H 0.02595 0.14496 0.40123 1.00000
  H4 H 0.69747 0.12858 0.76802 1.00000
  H5 H 0.14496 0.02595 0.90123 1.00000
  H6 H 0.23828 0.69212 0.92102 1.00000
  H7 H 0.87142 0.30253 0.73198 1.00000
  H8 H 0.30788 0.76172 0.57898 1.00000
  H9 H 0.97405 0.85504 0.59877 1.00000
  H10 H 0.30253 0.87142 0.23198 1.00000
  H11 H 0.85504 0.97405 0.09877 1.00000
  H12 H 0.76172 0.30788 0.07898 1.00000
  Rh1 Rh 0.13246 0.85879 0.08695 1.00000
  Rh2 Rh 0.85070 0.14930 0.25000 1.00000
  Rh3 Rh 0.14121 0.86754 0.41305 1.00000
  Rh4 Rh 0.85879 0.13246 0.58695 1.00000
  Rh5 Rh 0.86754 0.14121 0.91305 1.00000
  Rh6 Rh 0.14930 0.85070 0.75000 1.00000
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