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CsK3Rb2Br6

Alexandria ALEX

Alex-ID: agm044405268 · Space group: C2/m (#12)

Basic Information

Formula
CsK3Rb2Br6
Alex-ID
agm044405268
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
495.47
ų
Cell a
8.4593
Å
Cell b
8.4593
Å
Cell c
8.4802
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK3Rb2Br6
Cs
1.00 · 8.3%
K
3.00 · 25.0%
Rb
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.7468
eV/atom
Corrected total energy
-37.0974
eV
Raw total energy
-37.0974
eV

Electronic Structure

Indirect band gap
4.2552
eV
Direct band gap
4.2552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KBr CsBr RbBr

Computed at

2024-12-19 04:48:34

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: agm044405268).

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 agm044405268
data_agm044405268
_cell_length_a     8.45925
_cell_length_b     8.45925
_cell_length_c     8.48016
_cell_angle_alpha  80.41952
_cell_angle_beta   99.58048
_cell_angle_gamma  59.98372
_cell_volume       495.46633
_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 0.50000 1.00000
  K1 K 0.16496 0.16496 0.00000 1.00000
  K2 K 0.83504 0.83504 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.33325 0.33325 0.50000 1.00000
  Rb2 Rb 0.66675 0.66675 0.50000 1.00000
  Br1 Br 0.43054 0.91129 0.76590 1.00000
  Br2 Br 0.25298 0.74702 0.23378 1.00000
  Br3 Br 0.56946 0.08871 0.23410 1.00000
  Br4 Br 0.08871 0.56946 0.76590 1.00000
  Br5 Br 0.74702 0.25298 0.76622 1.00000
  Br6 Br 0.91129 0.43054 0.23410 1.00000
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