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K4Br3O2

Alexandria ALEX

Alex-ID: agm005648644 · Space group: C2/c (#15)

Basic Information

Formula
K4Br3O2
Alex-ID
agm005648644
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
589.47
ų
Cell a
8.5702
Å
Cell b
8.8544
Å
Cell c
8.9510
Å
α angle
119.64
°
β angle
92.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Br3O2
K
8.00 · 44.4%
Br
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.5602
eV/atom
Corrected total energy
-66.7714
eV
Raw total energy
-63.9622
eV

Electronic Structure

Indirect band gap
0.2968
eV
Direct band gap
0.3031
eV
DOS at Fermi level
4.0605
Total magnetisation
2.0037
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

K2O3 K4BrO12 KBr

Computed at

2023-07-01 00:14:00.419236

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: agm005648644).

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 agm005648644
data_agm005648644
_cell_length_a     8.57018
_cell_length_b     8.85444
_cell_length_c     8.95102
_cell_angle_alpha  119.64373
_cell_angle_beta   92.69858
_cell_angle_gamma  89.99999
_cell_volume       589.47275
_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 0.47816 0.71828 0.89156 1.00000
  K2 K 0.02184 0.82672 0.10844 1.00000
  K3 K 0.52184 0.28172 0.10844 1.00000
  K4 K 0.97816 0.17328 0.89156 1.00000
  K5 K 0.80210 0.65638 0.44664 1.00000
  K6 K 0.69790 0.20974 0.55336 1.00000
  K7 K 0.19790 0.34362 0.55336 1.00000
  K8 K 0.30210 0.79026 0.44664 1.00000
  Br1 Br 0.10782 0.75959 0.73506 1.00000
  Br2 Br 0.39218 0.02452 0.26494 1.00000
  Br3 Br 0.89218 0.24041 0.26494 1.00000
  Br4 Br 0.60782 0.97548 0.73506 1.00000
  Br5 Br 0.75000 0.52246 1.00000 1.00000
  Br6 Br 0.25000 0.47754 0.00000 1.00000
  O1 O 0.48774 0.52772 0.44229 1.00000
  O2 O 0.01226 0.08543 0.55771 1.00000
  O3 O 0.51226 0.47228 0.55771 1.00000
  O4 O 0.98774 0.91457 0.44229 1.00000
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