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Cs2RbRuCl8

Alexandria ALEX

Alex-ID: agm004909337 · Space group: P2/m (#10)

Basic Information

Formula
Cs2RbRuCl8
Alex-ID
agm004909337
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
456.65
ų
Cell a
6.0111
Å
Cell b
7.4566
Å
Cell c
10.4608
Å
α angle
89.97
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbRuCl8
Cs
2.00 · 16.7%
Rb
1.00 · 8.3%
Ru
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-1.5644
eV/atom
Corrected total energy
-40.7602
eV
Raw total energy
-40.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
5.8521
Total magnetisation
3.0242
μB

Additional Information

Prototype ID

ABC2D8_392_spg10

Decomposition

RbCl3 Cs2RuCl6 RbCl

Computed at

2022-12-20 19:43:54.240263

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: agm004909337).

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 agm004909337
data_agm004909337
_cell_length_a     6.01112
_cell_length_b     7.45663
_cell_length_c     10.46083
_cell_angle_alpha  89.97031
_cell_angle_beta   89.99879
_cell_angle_gamma  103.11760
_cell_volume       456.64789
_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 0.50040 0.49976 0.75573 1.00000
  Cs2 Cs 0.49960 0.50024 0.24427 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.08516 0.80560 0.16035 1.00000
  Cl2 Cl 0.62668 0.83065 0.99972 1.00000
  Cl3 Cl 0.91416 0.19370 0.16046 1.00000
  Cl4 Cl 0.91484 0.19440 0.83965 1.00000
  Cl5 Cl 0.37332 0.16935 0.00028 1.00000
  Cl6 Cl 0.08584 0.80630 0.83954 1.00000
  Cl7 Cl 0.45360 0.76298 0.50008 1.00000
  Cl8 Cl 0.54640 0.23702 0.49992 1.00000
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