Navigation

HEAS Data Platform · Materials Science Database

KBrCl3

Alexandria ALEX

Alex-ID: agm005758193 · Space group: R3m (#160)

Basic Information

Formula
KBrCl3
Alex-ID
agm005758193
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
250.11
ų
Cell a
6.3750
Å
Cell b
6.3750
Å
Cell c
6.3750
Å
α angle
80.83
°
β angle
80.83
°
γ angle
80.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBrCl3
K
1.00 · 20.0%
Br
1.00 · 20.0%
Cl
3.00 · 60.0%

Energy & Stability

Energy above hull
0.4105
eV/atom
Formation energy
-0.7738
eV/atom
Corrected total energy
-10.4057
eV
Raw total energy
-10.4057
eV

Electronic Structure

Indirect band gap
0.7105
eV
Direct band gap
0.7365
eV
DOS at Fermi level
-0.3393
Total magnetisation
2.9997
μB

Additional Information

Prototype ID

ABC3_1457_spg160

Decomposition

KCl7 BrCl KBrCl2

Computed at

2023-07-03 06:58:49.682281

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: agm005758193).

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 agm005758193
data_agm005758193
_cell_length_a     6.37504
_cell_length_b     6.37504
_cell_length_c     6.37504
_cell_angle_alpha  80.83170
_cell_angle_beta   80.83169
_cell_angle_gamma  80.83169
_cell_volume       250.11453
_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 0.19309 0.19309 0.19309 1.00000
  Br1 Br 0.89640 0.89640 0.89640 1.00000
  Cl1 Cl 0.69697 0.16927 0.16927 1.00000
  Cl2 Cl 0.16927 0.69697 0.16927 1.00000
  Cl3 Cl 0.16927 0.16927 0.69697 1.00000
Get direct link