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K8IBr6

Alexandria ALEX

Alex-ID: agm006010679 · Space group: P-3 (#147)

Basic Information

Formula
K8IBr6
Alex-ID
agm006010679
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
642.77
ų
Cell a
4.9407
Å
Cell b
12.2566
Å
Cell c
12.2566
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8IBr6
K
8.00 · 53.3%
I
1.00 · 6.7%
Br
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.4838
eV/atom
Corrected total energy
-42.6624
eV
Raw total energy
-42.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

KI K KBr

Computed at

2023-08-31 05:08:37.127337

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: agm006010679).

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 agm006010679
data_agm006010679
_cell_length_a     4.94070
_cell_length_b     12.25658
_cell_length_c     12.25658
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       642.77296
_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 0.74076 0.96453 0.29348 1.00000
  K2 K 0.74076 0.70652 0.67105 1.00000
  K3 K 0.74076 0.32895 0.03547 1.00000
  K4 K 0.25924 0.03547 0.70652 1.00000
  K5 K 0.25924 0.29348 0.32895 1.00000
  K6 K 0.25924 0.67105 0.96453 1.00000
  K7 K 0.74649 0.33333 0.66667 1.00000
  K8 K 0.25351 0.66667 0.33333 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.75668 0.66036 0.13209 1.00000
  Br2 Br 0.75668 0.86791 0.52827 1.00000
  Br3 Br 0.75668 0.47173 0.33964 1.00000
  Br4 Br 0.24332 0.33964 0.86791 1.00000
  Br5 Br 0.24332 0.13209 0.47173 1.00000
  Br6 Br 0.24332 0.52827 0.66036 1.00000
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