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K(CuCl2)2

Alexandria ALEX

Alex-ID: agm003443441 · Space group: Fdd2 (#43)

Basic Information

Formula
K(CuCl2)2
Alex-ID
agm003443441
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
384.96
ų
Cell a
6.8727
Å
Cell b
6.8740
Å
Cell c
9.4085
Å
α angle
105.30
°
β angle
105.35
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CuCl2)2
K
2.00 · 14.3%
Cu
4.00 · 28.6%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.2154
eV/atom
Corrected total energy
-45.8909
eV
Raw total energy
-45.8909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.7129
Total magnetisation
2.0376
μB

Additional Information

Prototype ID

AB2C4_926_spg15

Decomposition

K(CuCl2)2

Computed at

2022-02-16 17:30:00.053000

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: agm003443441).

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 agm003443441
data_agm003443441
_cell_length_a     6.87271
_cell_length_b     6.87400
_cell_length_c     9.40846
_cell_angle_alpha  105.29597
_cell_angle_beta   105.35107
_cell_angle_gamma  105.63089
_cell_volume       384.95769
_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 0.24703 0.75189 0.49977 1.00000
  K2 K 0.99923 0.00029 0.00028 1.00000
  Cu1 Cu 0.62997 0.37833 0.75173 1.00000
  Cu2 Cu 0.62065 0.87111 0.24795 1.00000
  Cu3 Cu 0.62057 0.37095 0.24791 1.00000
  Cu4 Cu 0.13004 0.37852 0.75229 1.00000
  Cl1 Cl 0.87582 0.21608 0.28087 1.00000
  Cl2 Cl 0.36608 0.52724 0.21696 1.00000
  Cl3 Cl 0.94231 0.60156 0.71931 1.00000
  Cl4 Cl 0.78508 0.12309 0.71845 1.00000
  Cl5 Cl 0.39847 0.05917 0.28219 1.00000
  Cl6 Cl 0.31794 0.15549 0.78488 1.00000
  Cl7 Cl 0.47315 0.63255 0.78213 1.00000
  Cl8 Cl 0.84366 0.68373 0.21528 1.00000
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