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Rb4BiCl8

Alexandria ALEX

Alex-ID: agm097724362 · Space group: Pm (#6)

Basic Information

Formula
Rb4BiCl8
Alex-ID
agm097724362
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
526.63
ų
Cell a
5.4518
Å
Cell b
9.8664
Å
Cell c
10.4561
Å
α angle
110.55
°
β angle
89.82
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4BiCl8
Rb
4.00 · 30.8%
Bi
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.8572
eV/atom
Corrected total energy
-41.9259
eV
Raw total energy
-41.9259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1151_spg6

Decomposition

RbCl3 Rb3BiCl6 RbCl

Computed at

2025-06-12 21:51:07

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: agm097724362).

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 agm097724362
data_agm097724362
_cell_length_a     5.45181
_cell_length_b     9.86640
_cell_length_c     10.45608
_cell_angle_alpha  110.55313
_cell_angle_beta   89.81934
_cell_angle_gamma  90.11585
_cell_volume       526.62628
_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
  Rb1 Rb 0.88430 0.23235 0.18982 1.00000
  Rb2 Rb 0.38624 0.58705 0.11901 1.00000
  Rb3 Rb 0.88426 0.58447 0.60576 1.00000
  Rb4 Rb 0.88705 0.95885 0.47438 1.00000
  Bi1 Bi 0.38383 0.92277 0.89285 1.00000
  Cl1 Cl 0.88407 0.93008 0.87658 1.00000
  Cl2 Cl 0.38353 0.63326 0.82109 1.00000
  Cl3 Cl 0.88531 0.59804 0.28981 1.00000
  Cl4 Cl 0.63116 0.26355 0.48414 1.00000
  Cl5 Cl 0.38544 0.86503 0.61480 1.00000
  Cl6 Cl 0.13869 0.26402 0.48396 1.00000
  Cl7 Cl 0.38519 0.22163 0.99329 1.00000
  Cl8 Cl 0.38093 0.93889 0.15451 1.00000
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