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K8HBr3Cl4

Alexandria ALEX

Alex-ID: agm004714937 · Space group: R-3m (#166)

Basic Information

Formula
K8HBr3Cl4
Alex-ID
agm004714937
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.68
ų
Cell a
9.1268
Å
Cell b
9.1293
Å
Cell c
9.1262
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8HBr3Cl4
K
8.00 · 50.0%
H
1.00 · 6.3%
Br
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.7981
eV/atom
Corrected total energy
-50.8613
eV
Raw total energy
-50.8613
eV

Electronic Structure

Indirect band gap
3.3226
eV
Direct band gap
3.4512
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0642
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

KBr KH KCl

Computed at

2023-02-04 01:25:29.746558

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: agm004714937).

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 agm004714937
data_agm004714937
_cell_length_a     9.12679
_cell_length_b     9.12931
_cell_length_c     9.12619
_cell_angle_alpha  119.99910
_cell_angle_beta   120.00215
_cell_angle_gamma  90.00000
_cell_volume       537.67801
_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 0.24528 0.75283 0.00780 1.00000
  K2 K 0.24444 0.75215 0.48888 1.00000
  K3 K 0.24571 0.23760 0.49142 1.00000
  K4 K 0.76252 0.75283 0.00780 1.00000
  K5 K 0.23748 0.24717 0.99220 1.00000
  K6 K 0.75429 0.76240 0.50858 1.00000
  K7 K 0.75556 0.24785 0.51112 1.00000
  K8 K 0.75472 0.24717 0.99220 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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