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KCuHCl6

Alexandria ALEX

Alex-ID: agm007666499 · Space group: P1 (#1)

Basic Information

Formula
KCuHCl6
Alex-ID
agm007666499
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.60
ų
Cell a
5.6925
Å
Cell b
7.3940
Å
Cell c
7.5197
Å
α angle
73.27
°
β angle
69.72
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuHCl6
K
1.00 · 11.1%
Cu
1.00 · 11.1%
H
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.0933
eV/atom
Corrected total energy
-25.8647
eV
Raw total energy
-25.8647
eV

Electronic Structure

Indirect band gap
0.5626
eV
Direct band gap
0.6765
eV
DOS at Fermi level
-0.2212
Total magnetisation
1.0021
μB

Additional Information

Prototype ID

ABCD6_222_spg1

Decomposition

KCl3 CuCl2 HCl

Computed at

2024-03-21 12:26:19.140210

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: agm007666499).

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 agm007666499
data_agm007666499
_cell_length_a     5.69252
_cell_length_b     7.39404
_cell_length_c     7.51965
_cell_angle_alpha  73.27443
_cell_angle_beta   69.71799
_cell_angle_gamma  74.76011
_cell_volume       279.59766
_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 0.72821 0.27340 0.88023 1.00000
  Cu1 Cu 0.51540 0.90537 0.69610 1.00000
  H1 H 0.53977 0.28469 0.38337 1.00000
  Cl1 Cl 0.67332 0.67122 0.53630 1.00000
  Cl2 Cl 0.23079 0.65485 0.78130 1.00000
  Cl3 Cl 0.27713 0.06759 0.91650 1.00000
  Cl4 Cl 0.37171 0.39244 0.29072 1.00000
  Cl5 Cl 0.79298 0.10110 0.52183 1.00000
  Cl6 Cl 0.87077 0.64919 0.99361 1.00000
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