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CsRb2BBr6

Alexandria ALEX

Alex-ID: agm004480146 · Space group: Fm-3m (#225)

Basic Information

Formula
CsRb2BBr6
Alex-ID
agm004480146
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
370.33
ų
Cell a
8.0771
Å
Cell b
8.0771
Å
Cell c
8.0524
Å
α angle
59.90
°
β angle
59.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2BBr6
Cs
1.00 · 10.0%
B
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3883
eV/atom
Formation energy
-0.8913
eV/atom
Corrected total energy
-28.4190
eV
Raw total energy
-28.4190
eV

Electronic Structure

Indirect band gap
1.9576
eV
Direct band gap
1.9576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

CsBBr4 RbBr

Computed at

2017-08-18 16:45:30

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: agm004480146).

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 agm004480146
data_agm004480146
_cell_length_a     8.07711
_cell_length_b     8.07711
_cell_length_c     8.05240
_cell_angle_alpha  59.89846
_cell_angle_beta   59.89846
_cell_angle_gamma  90.00000
_cell_volume       370.32542
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.29548 0.29548 0.40904 1.00000
  Br2 Br 0.70452 0.70452 0.59096 1.00000
  Br3 Br 0.29398 0.29398 0.00000 1.00000
  Br4 Br 0.70602 0.70602 0.00000 1.00000
  Br5 Br 0.70602 0.29398 0.00000 1.00000
  Br6 Br 0.29398 0.70602 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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