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Cs6RbH

Alexandria ALEX

Alex-ID: agm005802137 · Space group: R-3m (#166)

Basic Information

Formula
Cs6RbH
Alex-ID
agm005802137
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
709.15
ų
Cell a
9.7377
Å
Cell b
9.7377
Å
Cell c
10.3046
Å
α angle
61.80
°
β angle
61.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6RbH
Cs
6.00 · 75.0%
Rb
1.00 · 12.5%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-9.2669
eV
Raw total energy
-9.2669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.1887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

RbH Cs

Computed at

2023-07-10 03:49:49.437698

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: agm005802137).

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 agm005802137
data_agm005802137
_cell_length_a     9.73765
_cell_length_b     9.73765
_cell_length_c     10.30456
_cell_angle_alpha  61.80371
_cell_angle_beta   61.80371
_cell_angle_gamma  60.00000
_cell_volume       709.15322
_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 0.91193 0.91193 0.78234 1.00000
  Cs2 Cs 0.39381 0.91193 0.78234 1.00000
  Cs3 Cs 0.08807 0.60620 0.21766 1.00000
  Cs4 Cs 0.60620 0.08807 0.21766 1.00000
  Cs5 Cs 0.08807 0.08807 0.21766 1.00000
  Cs6 Cs 0.91193 0.39381 0.78234 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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