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Cs6Rb8Bi

Alexandria ALEX

Alex-ID: agm006046005 · Space group: R-3 (#148)

Basic Information

Formula
Cs6Rb8Bi
Alex-ID
agm006046005
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,406.75
ų
Cell a
11.7051
Å
Cell b
11.7051
Å
Cell c
11.7051
Å
α angle
71.86
°
β angle
71.86
°
γ angle
71.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Rb8Bi
Cs
6.00 · 40.0%
Rb
8.00 · 53.3%
Bi
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-17.5917
eV
Raw total energy
-17.5917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Cs2RbBi Cs Rb

Computed at

2023-09-07 15:27:17.375918

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: agm006046005).

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 agm006046005
data_agm006046005
_cell_length_a     11.70506
_cell_length_b     11.70506
_cell_length_c     11.70506
_cell_angle_alpha  71.85570
_cell_angle_beta   71.85570
_cell_angle_gamma  71.85570
_cell_volume       1406.74903
_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 0.17329 0.44800 0.61920 1.00000
  Cs2 Cs 0.38080 0.82671 0.55200 1.00000
  Cs3 Cs 0.55200 0.38080 0.82671 1.00000
  Cs4 Cs 0.44800 0.61920 0.17329 1.00000
  Cs5 Cs 0.61920 0.17329 0.44800 1.00000
  Cs6 Cs 0.82671 0.55200 0.38080 1.00000
  Rb1 Rb 0.09666 0.68357 0.96504 1.00000
  Rb2 Rb 0.03496 0.90334 0.31643 1.00000
  Rb3 Rb 0.31643 0.03496 0.90334 1.00000
  Rb4 Rb 0.75487 0.75487 0.75487 1.00000
  Rb5 Rb 0.24513 0.24513 0.24513 1.00000
  Rb6 Rb 0.68357 0.96504 0.09666 1.00000
  Rb7 Rb 0.96504 0.09666 0.68357 1.00000
  Rb8 Rb 0.90334 0.31643 0.03496 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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