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Cs5(H6Ru)2

Alexandria ALEX

Alex-ID: agm005669964 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(H6Ru)2
Alex-ID
agm005669964
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.36
ų
Cell a
7.6964
Å
Cell b
7.6964
Å
Cell c
6.9923
Å
α angle
79.00
°
β angle
79.00
°
γ angle
53.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(H6Ru)2
Cs
5.00 · 26.3%
H
12.00 · 63.2%
Ru
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.1473
eV/atom
Corrected total energy
-64.5101
eV
Raw total energy
-64.5101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_347_spg12

Decomposition

Cs3H7Ru Cs2H12Ru Ru

Computed at

2023-06-28 14:20:16.687117

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: agm005669964).

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 agm005669964
data_agm005669964
_cell_length_a     7.69637
_cell_length_b     7.69637
_cell_length_c     6.99228
_cell_angle_alpha  79.00224
_cell_angle_beta   79.00224
_cell_angle_gamma  53.04340
_cell_volume       323.35852
_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 0.23777 0.23777 0.03838 1.00000
  Cs2 Cs 0.36716 0.36716 0.48452 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.63284 0.63284 0.51548 1.00000
  Cs5 Cs 0.76223 0.76223 0.96162 1.00000
  H1 H 0.02415 0.02415 0.07587 1.00000
  H2 H 0.66277 0.11774 0.17295 1.00000
  H3 H 0.11774 0.66277 0.17295 1.00000
  H4 H 0.65493 0.20985 0.81876 1.00000
  H5 H 0.20985 0.65493 0.81876 1.00000
  H6 H 0.54843 0.54843 0.92871 1.00000
  H7 H 0.45157 0.45157 0.07129 1.00000
  H8 H 0.34507 0.79015 0.18124 1.00000
  H9 H 0.79015 0.34507 0.18124 1.00000
  H10 H 0.33723 0.88226 0.82705 1.00000
  H11 H 0.88226 0.33723 0.82705 1.00000
  H12 H 0.97585 0.97585 0.92413 1.00000
  Ru1 Ru 0.25367 0.74633 0.00000 1.00000
  Ru2 Ru 0.74633 0.25367 0.00000 1.00000
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