Navigation

HEAS Data Platform · Materials Science Database

K8BrCl7

Alexandria ALEX

Alex-ID: agm061669779 · Space group: Fm-3m (#225)

Basic Information

Formula
K8BrCl7
Alex-ID
agm061669779
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
527.75
ų
Cell a
9.0708
Å
Cell b
9.0708
Å
Cell c
9.0708
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8BrCl7
K
8.00 · 50.0%
Br
1.00 · 6.3%
Cl
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.1875
eV/atom
Corrected total energy
-54.2678
eV
Raw total energy
-54.2678
eV

Electronic Structure

Indirect band gap
4.9373
eV
Direct band gap
4.9373
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

KBr KCl

Computed at

2024-12-05 01:36:09

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: agm061669779).

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 agm061669779
data_agm061669779
_cell_length_a     9.07083
_cell_length_b     9.07083
_cell_length_c     9.07083
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       527.74801
_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 0.24473 0.24473 0.75527 1.00000
  K2 K 0.75527 0.24473 0.75527 1.00000
  K3 K 0.75000 0.75000 0.75000 1.00000
  K4 K 0.75527 0.24473 0.24473 1.00000
  K5 K 0.24473 0.75527 0.75527 1.00000
  K6 K 0.25000 0.25000 0.25000 1.00000
  K7 K 0.24473 0.75527 0.24473 1.00000
  K8 K 0.75527 0.75527 0.24473 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  Cl4 Cl 0.00000 0.00000 0.00000 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000
  Cl6 Cl 0.50000 0.00000 0.50000 1.00000
  Cl7 Cl 0.00000 0.00000 0.50000 1.00000
Get direct link