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K4I8Br

Alexandria ALEX

Alex-ID: agm097706565 · Space group: Pm (#6)

Basic Information

Formula
K4I8Br
Alex-ID
agm097706565
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
684.19
ų
Cell a
4.7521
Å
Cell b
15.8612
Å
Cell c
10.4081
Å
α angle
60.71
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4I8Br
K
4.00 · 30.8%
I
8.00 · 61.5%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.9017
eV/atom
Corrected total energy
-30.2046
eV
Raw total energy
-30.2046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1343_spg1

Decomposition

KI3 KI KBr

Computed at

2025-06-16 05:09:36

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: agm097706565).

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 agm097706565
data_agm097706565
_cell_length_a     4.75213
_cell_length_b     15.86117
_cell_length_c     10.40815
_cell_angle_alpha  60.70730
_cell_angle_beta   90.00985
_cell_angle_gamma  89.99938
_cell_volume       684.19396
_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 0.99961 0.98934 0.86258 1.00000
  K2 K 0.00022 0.41160 0.19236 1.00000
  K3 K 0.00029 0.60749 0.41930 1.00000
  K4 K 0.99979 0.02080 0.27569 1.00000
  I1 I 0.50002 0.21901 0.24498 1.00000
  I2 I 0.49998 0.63113 0.12482 1.00000
  I3 I 0.50037 0.61438 0.67159 1.00000
  I4 I 0.49959 0.02339 0.56149 1.00000
  I5 I 0.50023 0.80176 0.37992 1.00000
  I6 I 0.50037 0.42829 0.43724 1.00000
  I7 I 0.50022 0.41281 0.93197 1.00000
  I8 I 0.49964 0.81736 0.84890 1.00000
  Br1 Br 0.49967 0.02266 0.04916 1.00000
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