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Rb6Br8Cl

Alexandria ALEX

Alex-ID: agm006038892 · Space group: R-3 (#148)

Basic Information

Formula
Rb6Br8Cl
Alex-ID
agm006038892
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
648.50
ų
Cell a
10.3583
Å
Cell b
10.3583
Å
Cell c
9.1909
Å
α angle
55.70
°
β angle
55.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Br8Cl
Rb
6.00 · 40.0%
Br
8.00 · 53.3%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-1.3207
eV/atom
Corrected total energy
-40.2521
eV
Raw total energy
-40.2521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0297
Total magnetisation
3.0143
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

RbBr3 RbBr RbCl

Computed at

2023-08-31 04:20:38.268523

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: agm006038892).

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 agm006038892
data_agm006038892
_cell_length_a     10.35829
_cell_length_b     10.35829
_cell_length_c     9.19094
_cell_angle_alpha  55.70142
_cell_angle_beta   55.70142
_cell_angle_gamma  60.00000
_cell_volume       648.49999
_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 0.91419 0.63854 0.23902 1.00000
  Rb2 Rb 0.79175 0.08581 0.76098 1.00000
  Rb3 Rb 0.36146 0.79175 0.76098 1.00000
  Rb4 Rb 0.63854 0.20825 0.23902 1.00000
  Rb5 Rb 0.20825 0.91419 0.23902 1.00000
  Rb6 Rb 0.08581 0.36146 0.76098 1.00000
  Br1 Br 0.71653 0.46408 0.73741 1.00000
  Br2 Br 0.91802 0.28347 0.26259 1.00000
  Br3 Br 0.53592 0.91802 0.26259 1.00000
  Br4 Br 0.23118 0.23118 0.30645 1.00000
  Br5 Br 0.76882 0.76882 0.69355 1.00000
  Br6 Br 0.46408 0.08198 0.73741 1.00000
  Br7 Br 0.08198 0.71653 0.73741 1.00000
  Br8 Br 0.28347 0.53592 0.26259 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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