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K2Br9Cl

Alexandria ALEX

Alex-ID: agm101596703 · Space group: P1 (#1)

Basic Information

Formula
K2Br9Cl
Alex-ID
agm101596703
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
530.99
ų
Cell a
5.1956
Å
Cell b
11.7736
Å
Cell c
12.8178
Å
α angle
134.48
°
β angle
101.98
°
γ angle
71.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Br9Cl
K
2.00 · 16.7%
Br
9.00 · 75.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.6486
eV/atom
Corrected total energy
-26.2974
eV
Raw total energy
-26.2974
eV

Electronic Structure

Indirect band gap
1.7583
eV
Direct band gap
1.8040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_831_spg1

Decomposition

KBr3 Br KCl

Computed at

2025-05-22 19:05:54

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: agm101596703).

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 agm101596703
data_agm101596703
_cell_length_a     5.19558
_cell_length_b     11.77361
_cell_length_c     12.81785
_cell_angle_alpha  134.48170
_cell_angle_beta   101.98297
_cell_angle_gamma  71.68680
_cell_volume       530.99487
_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 0.30260 0.44004 0.77743 1.00000
  K2 K 0.09342 0.77180 0.34631 1.00000
  Br1 Br 0.31245 0.16441 0.83601 1.00000
  Br2 Br 0.95420 0.41375 0.98502 1.00000
  Br3 Br 0.94162 0.54983 0.40335 1.00000
  Br4 Br 0.69051 0.73206 0.95775 1.00000
  Br5 Br 0.53511 0.71276 0.13806 1.00000
  Br6 Br 0.64681 0.84076 0.55234 1.00000
  Br7 Br 0.24096 0.25009 0.23756 1.00000
  Br8 Br 0.87411 0.18282 0.56511 1.00000
  Br9 Br 0.55821 0.22342 0.40588 1.00000
  Cl1 Cl 0.84999 0.71826 0.79515 1.00000
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