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Rb4BiBr8

Alexandria ALEX

Alex-ID: agm097680375 · Space group: Pm (#6)

Basic Information

Formula
Rb4BiBr8
Alex-ID
agm097680375
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
589.25
ų
Cell a
5.7766
Å
Cell b
8.7620
Å
Cell c
12.2172
Å
α angle
72.35
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4BiBr8
Rb
4.00 · 30.8%
Bi
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.2884
eV/atom
Corrected total energy
-37.8834
eV
Raw total energy
-37.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1151_spg6

Decomposition

RbBr3 Rb3BiBr6 RbBr

Computed at

2025-06-02 12:32:27

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: agm097680375).

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 agm097680375
data_agm097680375
_cell_length_a     5.77663
_cell_length_b     8.76200
_cell_length_c     12.21720
_cell_angle_alpha  72.34814
_cell_angle_beta   89.86067
_cell_angle_gamma  89.99666
_cell_volume       589.25452
_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 0.11839 0.99331 0.78144 1.00000
  Rb2 Rb 0.10738 0.45435 0.97817 1.00000
  Rb3 Rb 0.61612 0.52314 0.60342 1.00000
  Rb4 Rb 0.11667 0.96766 0.39413 1.00000
  Bi1 Bi 0.61409 0.98317 0.08929 1.00000
  Br1 Br 0.61192 0.23975 0.18217 1.00000
  Br2 Br 0.11393 0.00240 0.08039 1.00000
  Br3 Br 0.11555 0.67048 0.68200 1.00000
  Br4 Br 0.37183 0.21241 0.52880 1.00000
  Br5 Br 0.61491 0.76996 0.31769 1.00000
  Br6 Br 0.86965 0.21342 0.52892 1.00000
  Br7 Br 0.61663 0.22516 0.86825 1.00000
  Br8 Br 0.61294 0.74481 0.96533 1.00000
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