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K(ICl2)2

Alexandria ALEX

Alex-ID: agm096158181 · Space group: P-1 (#2)

Basic Information

Formula
K(ICl2)2
Alex-ID
agm096158181
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.53
ų
Cell a
5.1308
Å
Cell b
7.1945
Å
Cell c
7.9080
Å
α angle
90.57
°
β angle
91.59
°
γ angle
98.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(ICl2)2
K
1.00 · 14.3%
I
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.9777
eV/atom
Corrected total energy
-16.0615
eV
Raw total energy
-16.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

KICl4 I

Computed at

2025-04-10 16:20:13

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: agm096158181).

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 agm096158181
data_agm096158181
_cell_length_a     5.13085
_cell_length_b     7.19453
_cell_length_c     7.90801
_cell_angle_alpha  90.57323
_cell_angle_beta   91.59130
_cell_angle_gamma  98.55047
_cell_volume       288.53093
_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 0.28575 0.50015 0.00017 1.00000
  I1 I 0.78579 0.00015 0.99992 1.00000
  I2 I 0.28564 0.99980 0.49997 1.00000
  Cl1 Cl 0.72101 0.28502 0.82774 1.00000
  Cl2 Cl 0.11279 0.24961 0.32747 1.00000
  Cl3 Cl 0.45852 0.75006 0.67255 1.00000
  Cl4 Cl 0.85049 0.71522 0.17217 1.00000
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