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K5Br4Cl

Alexandria ALEX

Alex-ID: agm059703596 · Space group: C2/m (#12)

Basic Information

Formula
K5Br4Cl
Alex-ID
agm059703596
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.28
ų
Cell a
8.1376
Å
Cell b
8.1376
Å
Cell c
11.5128
Å
α angle
61.72
°
β angle
118.28
°
γ angle
146.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Br4Cl
K
5.00 · 50.0%
Br
4.00 · 40.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.8459
eV/atom
Corrected total energy
-31.9155
eV
Raw total energy
-31.9155
eV

Electronic Structure

Indirect band gap
4.3935
eV
Direct band gap
4.3935
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

KBr KCl

Computed at

2024-12-26 10:37:49

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: agm059703596).

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 agm059703596
data_agm059703596
_cell_length_a     8.13760
_cell_length_b     8.13760
_cell_length_c     11.51285
_cell_angle_alpha  61.71544
_cell_angle_beta   118.28456
_cell_angle_gamma  146.64721
_cell_volume       364.28280
_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 0.80236 0.19764 0.70686 1.00000
  K2 K 0.19764 0.80236 0.29314 1.00000
  K3 K 0.59501 0.40499 0.90398 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  K5 K 0.40499 0.59501 0.09602 1.00000
  Br1 Br 0.39837 0.60163 0.59993 1.00000
  Br2 Br 0.80129 0.19871 0.19699 1.00000
  Br3 Br 0.19871 0.80129 0.80301 1.00000
  Br4 Br 0.60163 0.39837 0.40007 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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