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Rb5BiBr8

Alexandria ALEX

Alex-ID: agm006089934 · Space group: I-4 (#82)

Basic Information

Formula
Rb5BiBr8
Alex-ID
agm006089934
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
522.16
ų
Cell a
8.7866
Å
Cell b
8.7866
Å
Cell c
8.7866
Å
α angle
109.76
°
β angle
109.76
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5BiBr8
Rb
5.00 · 35.7%
Bi
1.00 · 7.1%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-41.9208
eV
Raw total energy
-41.9208
eV

Electronic Structure

Indirect band gap
2.4510
eV
Direct band gap
2.4655
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Rb3BiBr6 RbBr

Computed at

2023-08-11 02:10:13.137651

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: agm006089934).

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 agm006089934
data_agm006089934
_cell_length_a     8.78657
_cell_length_b     8.78657
_cell_length_c     8.78657
_cell_angle_alpha  109.76110
_cell_angle_beta   109.76109
_cell_angle_gamma  108.89302
_cell_volume       522.15942
_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 0.88010 0.26344 0.86863 1.00000
  Rb2 Rb 0.73656 0.60519 0.61666 1.00000
  Rb3 Rb 0.39481 0.01147 0.13137 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.98853 0.11990 0.38334 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.03159 0.74528 0.15550 1.00000
  Br2 Br 0.25472 0.41022 0.28631 1.00000
  Br3 Br 0.59292 0.85751 0.40202 1.00000
  Br4 Br 0.14249 0.54451 0.73541 1.00000
  Br5 Br 0.80910 0.40708 0.26459 1.00000
  Br6 Br 0.12390 0.96841 0.71369 1.00000
  Br7 Br 0.58978 0.87610 0.84450 1.00000
  Br8 Br 0.45549 0.19090 0.59798 1.00000
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