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K3HBr2

Alexandria ALEX

Alex-ID: agm005627140 · Space group: I4/mmm (#139)

Basic Information

Formula
K3HBr2
Alex-ID
agm005627140
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.97
ų
Cell a
4.6102
Å
Cell b
4.6103
Å
Cell c
10.0909
Å
α angle
103.20
°
β angle
103.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HBr2
K
3.00 · 50.0%
H
1.00 · 16.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-1.2140
eV/atom
Corrected total energy
-17.1758
eV
Raw total energy
-17.1758
eV

Electronic Structure

Indirect band gap
3.4147
eV
Direct band gap
3.7504
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0370
μB

Additional Information

Prototype ID

AB2C3_1347_spg44

Decomposition

KH KBr

Computed at

2023-07-10 02:38:14.624757

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: agm005627140).

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 agm005627140
data_agm005627140
_cell_length_a     4.61018
_cell_length_b     4.61026
_cell_length_c     10.09092
_cell_angle_alpha  103.20454
_cell_angle_beta   103.20527
_cell_angle_gamma  90.00075
_cell_volume       202.97352
_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 0.93403 0.93583 0.87397 1.00000
  K2 K 0.27957 0.28087 0.56450 1.00000
  K3 K 0.58903 0.59031 0.18340 1.00000
  H1 H 0.43405 0.43590 0.87397 1.00000
  Br1 Br 0.10152 0.10279 0.20833 1.00000
  Br2 Br 0.76716 0.76842 0.53958 1.00000
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