Navigation

HEAS Data Platform · Materials Science Database

K2BrCl6F

Alexandria ALEX

Alex-ID: agm005508070 · Space group: Fm-3m (#225)

Basic Information

Formula
K2BrCl6F
Alex-ID
agm005508070
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
260.35
ų
Cell a
7.1673
Å
Cell b
7.1673
Å
Cell c
7.1673
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BrCl6F
K
2.00 · 20.0%
Br
1.00 · 10.0%
Cl
6.00 · 60.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-1.1443
eV/atom
Corrected total energy
-24.2643
eV
Raw total energy
-24.2643
eV

Electronic Structure

Indirect band gap
1.2285
eV
Direct band gap
1.2389
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KClF KBrCl2 KBrF4 KCl7

Computed at

2023-03-20 06:14:31.419109

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: agm005508070).

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 agm005508070
data_agm005508070
_cell_length_a     7.16729
_cell_length_b     7.16729
_cell_length_c     7.16729
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       260.34522
_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 0.25000 0.25000 0.25000 1.00000
  K2 K 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75714 0.24286 0.75714 1.00000
  Cl2 Cl 0.24286 0.24286 0.75714 1.00000
  Cl3 Cl 0.75714 0.75714 0.24286 1.00000
  Cl4 Cl 0.24286 0.75714 0.75714 1.00000
  Cl5 Cl 0.75714 0.24286 0.24286 1.00000
  Cl6 Cl 0.24286 0.75714 0.24286 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
Get direct link