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K4H3Br4

Alexandria ALEX

Alex-ID: agm005705885 · Space group: Amm2 (#38)

Basic Information

Formula
K4H3Br4
Alex-ID
agm005705885
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
351.57
ų
Cell a
6.4089
Å
Cell b
5.2201
Å
Cell c
13.3117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4H3Br4
K
4.00 · 36.4%
H
3.00 · 27.3%
Br
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6164
eV/atom
Formation energy
-0.6766
eV/atom
Corrected total energy
-28.2621
eV
Raw total energy
-28.2621
eV

Electronic Structure

Indirect band gap
0.8367
eV
Direct band gap
1.3864
eV
DOS at Fermi level
-0.0623
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A3B4C4_158_spg38

Decomposition

KH2Br KBr

Computed at

2023-06-29 20:24:38.150731

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: agm005705885).

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 agm005705885
data_agm005705885
_cell_length_a     6.40889
_cell_length_b     5.22010
_cell_length_c     13.31170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.86726
_cell_volume       351.56975
_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 0.61594 0.23187 0.50000 1.00000
  K2 K 0.63344 0.26689 0.00000 1.00000
  K3 K 0.05393 0.10785 0.74433 1.00000
  K4 K 0.05393 0.10785 0.25567 1.00000
  H1 H 0.39780 0.79560 0.31740 1.00000
  H2 H 0.39780 0.79560 0.68260 1.00000
  H3 H 0.29902 0.59802 0.00000 1.00000
  Br1 Br 0.64859 0.29718 0.75310 1.00000
  Br2 Br 0.64859 0.29718 0.24690 1.00000
  Br3 Br 0.01774 0.03547 0.50000 1.00000
  Br4 Br 0.03173 0.06346 0.00000 1.00000
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