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KH2Br3

Alexandria ALEX

Alex-ID: agm005668779 · Space group: C2/c (#15)

Basic Information

Formula
KH2Br3
Alex-ID
agm005668779
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.24
ų
Cell a
8.3046
Å
Cell b
8.7175
Å
Cell c
7.8191
Å
α angle
129.55
°
β angle
90.00
°
γ angle
118.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH2Br3
K
2.00 · 16.7%
H
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.7856
eV/atom
Corrected total energy
-34.6278
eV
Raw total energy
-34.6278
eV

Electronic Structure

Indirect band gap
4.4681
eV
Direct band gap
4.4681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1740_spg15

Decomposition

KHBr2 HBr

Computed at

2023-07-10 01:24:46.679227

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: agm005668779).

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 agm005668779
data_agm005668779
_cell_length_a     8.30457
_cell_length_b     8.71750
_cell_length_c     7.81914
_cell_angle_alpha  129.55044
_cell_angle_beta   90.00023
_cell_angle_gamma  118.44476
_cell_volume       343.23753
_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 0.75872 0.00000 0.25000 1.00000
  K2 K 0.24128 1.00000 0.75000 1.00000
  H1 H 0.68661 0.77491 0.49022 1.00000
  H2 H 0.08830 0.77491 0.99022 1.00000
  H3 H 0.91170 0.22509 0.00978 1.00000
  H4 H 0.31339 0.22509 0.50978 1.00000
  Br1 Br 0.64166 1.00000 0.75000 1.00000
  Br2 Br 0.35834 0.00000 0.25000 1.00000
  Br3 Br 0.87950 0.61441 0.77940 1.00000
  Br4 Br 0.26509 0.38559 0.72060 1.00000
  Br5 Br 0.73491 0.61441 0.27940 1.00000
  Br6 Br 0.12050 0.38559 0.22060 1.00000
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