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K3(HBr)4

Alexandria ALEX

Alex-ID: agm005706648 · Space group: C2/m (#12)

Basic Information

Formula
K3(HBr)4
Alex-ID
agm005706648
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.41
ų
Cell a
5.4442
Å
Cell b
7.2369
Å
Cell c
9.4439
Å
α angle
112.53
°
β angle
112.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(HBr)4
K
3.00 · 27.3%
H
4.00 · 36.4%
Br
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5643
eV/atom
Formation energy
-0.4822
eV/atom
Corrected total energy
-28.2615
eV
Raw total energy
-28.2615
eV

Electronic Structure

Indirect band gap
0.3126
eV
Direct band gap
0.4480
eV
DOS at Fermi level
0.3497
Total magnetisation
1.0230
μB

Additional Information

Prototype ID

A3B4C4_182_spg12

Decomposition

KHBr2 KH7Br2 KBr

Computed at

2023-06-29 20:27:10.809310

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: agm005706648).

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 agm005706648
data_agm005706648
_cell_length_a     5.44422
_cell_length_b     7.23689
_cell_length_c     9.44390
_cell_angle_alpha  112.52847
_cell_angle_beta   112.64456
_cell_angle_gamma  89.99939
_cell_volume       312.40923
_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 0.16683 0.19349 0.38700 1.00000
  K2 K 0.83317 0.80651 0.61300 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  H1 H 0.62287 0.12718 0.84980 1.00000
  H2 H 0.37712 0.27737 0.15019 1.00000
  H3 H 0.37713 0.87282 0.15020 1.00000
  H4 H 0.62288 0.72263 0.84981 1.00000
  Br1 Br 0.19125 0.70031 0.40061 1.00000
  Br2 Br 0.80875 0.29969 0.59939 1.00000
  Br3 Br 0.50000 0.77553 0.00000 1.00000
  Br4 Br 0.50000 0.22447 1.00000 1.00000
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