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K2BrCl4

Alexandria ALEX

Alex-ID: agm096525459 · Space group: Pm (#6)

Basic Information

Formula
K2BrCl4
Alex-ID
agm096525459
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
242.24
ų
Cell a
5.7083
Å
Cell b
4.4539
Å
Cell c
9.8620
Å
α angle
90.00
°
β angle
104.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BrCl4
K
2.00 · 28.6%
Br
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-1.3815
eV/atom
Corrected total energy
-18.5635
eV
Raw total energy
-18.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
3.0776
Total magnetisation
0.1117
μB

Additional Information

Prototype ID

AB2C4_136_spg10

Decomposition

KCl3 KBrCl2 KCl

Computed at

2025-04-10 15:43:35

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: agm096525459).

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 agm096525459
data_agm096525459
_cell_length_a     5.70828
_cell_length_b     4.45392
_cell_length_c     9.86203
_cell_angle_alpha  90.00000
_cell_angle_beta   104.95495
_cell_angle_gamma  90.00000
_cell_volume       242.24160
_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 0.56997 0.00000 0.99914 1.00000
  K2 K 0.56391 0.00000 0.49455 1.00000
  Br1 Br 0.07187 0.50000 0.00025 1.00000
  Cl1 Cl 0.47069 0.50000 0.20980 1.00000
  Cl2 Cl 0.26115 0.50000 0.59973 1.00000
  Cl3 Cl 0.88694 0.50000 0.40489 1.00000
  Cl4 Cl 0.67547 0.50000 0.79164 1.00000
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