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Cs2KRb3Br6

Alexandria ALEX

Alex-ID: agm004597239 · Space group: C2/m (#12)

Basic Information

Formula
Cs2KRb3Br6
Alex-ID
agm004597239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.42
ų
Cell a
5.0128
Å
Cell b
10.0470
Å
Cell c
11.2108
Å
α angle
103.02
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KRb3Br6
Cs
2.00 · 16.7%
K
1.00 · 8.3%
Rb
3.00 · 25.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.7513
eV/atom
Corrected total energy
-36.7705
eV
Raw total energy
-36.7705
eV

Electronic Structure

Indirect band gap
4.2201
eV
Direct band gap
4.2201
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KBr CsBr RbBr

Computed at

2022-07-01 23:47:15.798470

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: agm004597239).

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 agm004597239
data_agm004597239
_cell_length_a     5.01282
_cell_length_b     10.04699
_cell_length_c     11.21078
_cell_angle_alpha  103.02166
_cell_angle_beta   102.91889
_cell_angle_gamma  90.00000
_cell_volume       535.41871
_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 0.83444 0.66886 0.66887 1.00000
  Cs2 Cs 0.16556 0.33114 0.33113 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83296 0.16385 0.66593 1.00000
  Rb3 Rb 0.16704 0.83615 0.33407 1.00000
  Br1 Br 0.33722 0.92836 0.67443 1.00000
  Br2 Br 0.66312 0.59233 0.32623 1.00000
  Br3 Br 0.66278 0.07164 0.32557 1.00000
  Br4 Br 0.99657 0.23893 0.99315 1.00000
  Br5 Br 0.00343 0.76107 0.00685 1.00000
  Br6 Br 0.33688 0.40767 0.67377 1.00000
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