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K(Br3Cl4)2

Alexandria ALEX

Alex-ID: agm072136338 · Space group: R-3m (#166)

Basic Information

Formula
K(Br3Cl4)2
Alex-ID
agm072136338
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
579.80
ų
Cell a
8.3418
Å
Cell b
8.3418
Å
Cell c
8.3418
Å
α angle
91.57
°
β angle
91.57
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Br3Cl4)2
K
1.00 · 6.7%
Br
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.5701
eV/atom
Corrected total energy
-29.7219
eV
Raw total energy
-29.7219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9019
Total magnetisation
1.1741
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

KCl7 BrCl KBrCl2

Computed at

2024-10-05 17:21:33.993958

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: agm072136338).

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 agm072136338
data_agm072136338
_cell_length_a     8.34178
_cell_length_b     8.34178
_cell_length_c     8.34178
_cell_angle_alpha  91.56973
_cell_angle_beta   91.56973
_cell_angle_gamma  91.56973
_cell_volume       579.79981
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.57143 0.24881 0.24881 1.00000
  Br2 Br 0.24881 0.57143 0.24881 1.00000
  Br3 Br 0.24881 0.24881 0.57143 1.00000
  Br4 Br 0.42857 0.75119 0.75119 1.00000
  Br5 Br 0.75119 0.42857 0.75119 1.00000
  Br6 Br 0.75119 0.75119 0.42857 1.00000
  Cl1 Cl 0.25137 0.25137 0.25137 1.00000
  Cl2 Cl 0.74863 0.74863 0.74863 1.00000
  Cl3 Cl 0.25450 0.25450 0.83923 1.00000
  Cl4 Cl 0.83923 0.25450 0.25450 1.00000
  Cl5 Cl 0.25450 0.83923 0.25450 1.00000
  Cl6 Cl 0.74550 0.74550 0.16077 1.00000
  Cl7 Cl 0.16077 0.74550 0.74550 1.00000
  Cl8 Cl 0.74550 0.16077 0.74550 1.00000
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