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Cs2K4Br5

Alexandria ALEX

Alex-ID: agm005684259 · Space group: R-3m (#166)

Basic Information

Formula
Cs2K4Br5
Alex-ID
agm005684259
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
582.00
ų
Cell a
5.0976
Å
Cell b
5.0976
Å
Cell c
26.0290
Å
α angle
84.38
°
β angle
84.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4Br5
Cs
2.00 · 18.2%
K
4.00 · 36.4%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-31.2131
eV
Raw total energy
-31.2131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_333_spg166

Decomposition

KBr K CsBr

Computed at

2023-06-21 19:13:22.648662

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: agm005684259).

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 agm005684259
data_agm005684259
_cell_length_a     5.09760
_cell_length_b     5.09760
_cell_length_c     26.02903
_cell_angle_alpha  84.38050
_cell_angle_beta   84.38050
_cell_angle_gamma  60.00002
_cell_volume       582.00343
_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 0.86148 0.86148 0.41557 1.00000
  Cs2 Cs 0.13852 0.13852 0.58443 1.00000
  K1 K 0.30375 0.30375 0.08876 1.00000
  K2 K 0.42099 0.42099 0.73702 1.00000
  K3 K 0.57901 0.57901 0.26298 1.00000
  K4 K 0.69625 0.69625 0.91124 1.00000
  Br1 Br 0.22505 0.22505 0.32487 1.00000
  Br2 Br 0.38077 0.38077 0.85770 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Br4 Br 0.61923 0.61923 0.14230 1.00000
  Br5 Br 0.77495 0.77495 0.67513 1.00000
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