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KICl

Alexandria ALEX

Alex-ID: agm005651070 · Space group: C2/m (#12)

Basic Information

Formula
KICl
Alex-ID
agm005651070
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.29
ų
Cell a
4.5263
Å
Cell b
4.5541
Å
Cell c
11.6868
Å
α angle
91.17
°
β angle
101.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KICl
K
2.00 · 33.3%
I
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.4714
eV/atom
Corrected total energy
-16.6410
eV
Raw total energy
-16.6410
eV

Electronic Structure

Indirect band gap
1.8000
eV
Direct band gap
1.8441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_690_spg63

Decomposition

I KCl

Computed at

2023-06-17 05:14:39.764295

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: agm005651070).

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 agm005651070
data_agm005651070
_cell_length_a     4.52635
_cell_length_b     4.55411
_cell_length_c     11.68677
_cell_angle_alpha  91.17422
_cell_angle_beta   101.16602
_cell_angle_gamma  90.00002
_cell_volume       236.29321
_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 0.82615 0.75672 0.65230 1.00000
  K2 K 0.17385 0.24328 0.34770 1.00000
  I1 I 0.44299 0.09478 0.88598 1.00000
  I2 I 0.55701 0.90522 0.11402 1.00000
  Cl1 Cl 0.31328 0.26342 0.62655 1.00000
  Cl2 Cl 0.68672 0.73658 0.37345 1.00000
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