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Cs2H6Ru

Alexandria ALEX

Alex-ID: agm005652670 · Space group: Cccm (#66)

Basic Information

Formula
Cs2H6Ru
Alex-ID
agm005652670
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
249.25
ų
Cell a
6.3929
Å
Cell b
6.3929
Å
Cell c
6.6972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2H6Ru
Cs
4.00 · 22.2%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.1779
eV/atom
Corrected total energy
-64.0559
eV
Raw total energy
-64.0559
eV

Electronic Structure

Indirect band gap
0.9537
eV
Direct band gap
0.9537
eV
DOS at Fermi level
-0.1205
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_2675_spg66

Decomposition

Cs3H7Ru Cs2H12Ru Ru

Computed at

2023-07-12 19:21:57.615524

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: agm005652670).

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 agm005652670
data_agm005652670
_cell_length_a     6.39289
_cell_length_b     6.39289
_cell_length_c     6.69718
_cell_angle_alpha  90.00169
_cell_angle_beta   90.00169
_cell_angle_gamma  114.40616
_cell_volume       249.24868
_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 0.31734 0.67147 0.00000 1.00000
  Cs2 Cs 0.32853 0.68266 0.49999 1.00000
  Cs3 Cs 0.68266 0.32853 0.99999 1.00000
  Cs4 Cs 0.67147 0.31734 0.50001 1.00000
  H1 H 0.71625 0.94448 0.23025 1.00000
  H2 H 0.05552 0.28375 0.26976 1.00000
  H3 H 0.28375 0.05552 0.76975 1.00000
  H4 H 0.94448 0.71625 0.73024 1.00000
  H5 H 0.94452 0.71623 0.26971 1.00000
  H6 H 0.28377 0.05548 0.23029 1.00000
  H7 H 0.05548 0.28377 0.73029 1.00000
  H8 H 0.71623 0.94452 0.76971 1.00000
  H9 H 0.13856 0.03917 0.50002 1.00000
  H10 H 0.96083 0.86144 0.99998 1.00000
  H11 H 0.86144 0.96083 0.49998 1.00000
  H12 H 0.03917 0.13856 0.00002 1.00000
  Ru1 Ru 0.00002 0.99998 0.25000 1.00000
  Ru2 Ru 0.99998 0.00002 0.75000 1.00000
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