Navigation

HEAS Data Platform · Materials Science Database

CsRb5Br6

Alexandria ALEX

Alex-ID: agm034131748 · Space group: C2/m (#12)

Basic Information

Formula
CsRb5Br6
Alex-ID
agm034131748
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
528.74
ų
Cell a
11.1653
Å
Cell b
11.1653
Å
Cell c
9.9980
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb5Br6
Cs
1.00 · 8.3%
Rb
5.00 · 41.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.7517
eV/atom
Corrected total energy
-36.7519
eV
Raw total energy
-36.7519
eV

Electronic Structure

Indirect band gap
4.2254
eV
Direct band gap
4.2254
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

RbBr CsBr

Computed at

2024-12-08 04:15:32

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: agm034131748).

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 agm034131748
data_agm034131748
_cell_length_a     11.16530
_cell_length_b     11.16530
_cell_length_c     9.99804
_cell_angle_alpha  77.06521
_cell_angle_beta   102.93479
_cell_angle_gamma  154.15940
_cell_volume       528.74477
_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 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.83196 0.16804 0.66533 1.00000
  Rb2 Rb 0.16804 0.83196 0.33467 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.83407 0.16593 0.16920 1.00000
  Rb5 Rb 0.16593 0.83407 0.83080 1.00000
  Br1 Br 0.32965 0.67035 0.91528 1.00000
  Br2 Br 0.66652 0.33348 0.58226 1.00000
  Br3 Br 0.67035 0.32965 0.08472 1.00000
  Br4 Br 0.00091 0.99909 0.26073 1.00000
  Br5 Br 0.99909 0.00091 0.73927 1.00000
  Br6 Br 0.33348 0.66652 0.41774 1.00000
Get direct link