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KCl5

Alexandria ALEX

Alex-ID: agm005442030 · Space group: Cmmm (#65)

Basic Information

Formula
KCl5
Alex-ID
agm005442030
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.88
ų
Cell a
10.7533
Å
Cell b
10.7533
Å
Cell c
4.4544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCl5
K
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3431
eV/atom
Formation energy
-0.8169
eV/atom
Corrected total energy
-12.2729
eV
Raw total energy
-12.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
3.3552
Total magnetisation
2.2538
μB

Additional Information

Prototype ID

AB5_151_spg65

Decomposition

KCl3 KCl7

Computed at

2023-03-19 08:40:06.296703

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: agm005442030).

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 agm005442030
data_agm005442030
_cell_length_a     10.75326
_cell_length_b     10.75326
_cell_length_c     4.45435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.70936
_cell_volume       211.88150
_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 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.26442 0.73558 0.50000 1.00000
  Cl2 Cl 0.09673 0.90327 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.90327 0.09673 0.00000 1.00000
  Cl5 Cl 0.73558 0.26442 0.50000 1.00000
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