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Cs2H6Rh

Alexandria ALEX

Alex-ID: agm007287725 · Space group: P6_3mc (#186)

Basic Information

Formula
Cs2H6Rh
Alex-ID
agm007287725
Elements
3
Sites
18
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
340.05
ų
Cell a
6.2913
Å
Cell b
6.2913
Å
Cell c
9.9204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2H6Rh
Cs
4.00 · 22.2%
H
12.00 · 66.7%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-60.7246
eV
Raw total energy
-60.7246
eV

Electronic Structure

Indirect band gap
0.2256
eV
Direct band gap
0.3798
eV
DOS at Fermi level
3.0056
Total magnetisation
2.0094
μB

Additional Information

Prototype ID

AB2C6_2127_spg186

Decomposition

Cs3H6Rh CsH10 Cs3H9Rh2

Computed at

2024-03-15 23:32:07.293281

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: agm007287725).

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 agm007287725
data_agm007287725
_cell_length_a     6.29132
_cell_length_b     6.29132
_cell_length_c     9.92036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       340.04885
_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 0.00000 0.00000 0.59543 1.00000
  Cs2 Cs 0.00000 0.00000 0.09543 1.00000
  Cs3 Cs 0.33333 0.66667 0.87898 1.00000
  Cs4 Cs 0.66667 0.33333 0.37898 1.00000
  H1 H 0.44973 0.89946 0.17162 1.00000
  H2 H 0.55027 0.44973 0.67162 1.00000
  H3 H 0.89946 0.44973 0.67162 1.00000
  H4 H 0.10054 0.55027 0.17162 1.00000
  H5 H 0.44973 0.55027 0.17162 1.00000
  H6 H 0.55027 0.10054 0.67162 1.00000
  H7 H 0.81288 0.62575 0.82806 1.00000
  H8 H 0.18712 0.81288 0.32806 1.00000
  H9 H 0.62575 0.81288 0.32806 1.00000
  H10 H 0.37425 0.18712 0.82806 1.00000
  H11 H 0.81288 0.18712 0.82806 1.00000
  H12 H 0.18712 0.37425 0.32806 1.00000
  Rh1 Rh 0.33333 0.66667 0.27652 1.00000
  Rh2 Rh 0.66667 0.33333 0.77652 1.00000
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