Navigation

HEAS Data Platform · Materials Science Database

K(CuCl2)3

Alexandria ALEX

Alex-ID: agm013276366 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K(CuCl2)3
Alex-ID
agm013276366
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
531.48
ų
Cell a
8.9655
Å
Cell b
8.9655
Å
Cell c
7.0327
Å
α angle
75.90
°
β angle
104.10
°
γ angle
91.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CuCl2)3
K
2.00 · 10.0%
Cu
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.1458
eV/atom
Corrected total energy
-65.1261
eV
Raw total energy
-65.1261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.6306
Total magnetisation
0.5055
μB

Additional Information

Prototype ID

AB3C6_43_spg15

Decomposition

K(CuCl2)2 CuCl2

Computed at

2025-03-02 09:11:23

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: agm013276366).

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 agm013276366
data_agm013276366
_cell_length_a     8.96549
_cell_length_b     8.96549
_cell_length_c     7.03272
_cell_angle_alpha  75.90413
_cell_angle_beta   104.09587
_cell_angle_gamma  91.65401
_cell_volume       531.48158
_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 0.15895 0.15895 0.75000 1.00000
  K2 K 0.84105 0.84105 0.25000 1.00000
  Cu1 Cu 0.86161 0.32342 0.18439 1.00000
  Cu2 Cu 0.32342 0.86161 0.31561 1.00000
  Cu3 Cu 0.13839 0.67658 0.81561 1.00000
  Cu4 Cu 0.67658 0.13839 0.68439 1.00000
  Cu5 Cu 0.68390 0.68390 0.75000 1.00000
  Cu6 Cu 0.31610 0.31610 0.25000 1.00000
  Cl1 Cl 0.59756 0.89584 0.81722 1.00000
  Cl2 Cl 0.89584 0.59756 0.68278 1.00000
  Cl3 Cl 0.40244 0.10416 0.18278 1.00000
  Cl4 Cl 0.10416 0.40244 0.31722 1.00000
  Cl5 Cl 0.86212 0.17807 0.95519 1.00000
  Cl6 Cl 0.17807 0.86212 0.54481 1.00000
  Cl7 Cl 0.13788 0.82193 0.04481 1.00000
  Cl8 Cl 0.82193 0.13788 0.45519 1.00000
  Cl9 Cl 0.45749 0.28238 0.57256 1.00000
  Cl10 Cl 0.28238 0.45749 0.92744 1.00000
  Cl11 Cl 0.54251 0.71762 0.42744 1.00000
  Cl12 Cl 0.71762 0.54251 0.07256 1.00000
Get direct link