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KCu2PbCl6

Alexandria ALEX

Alex-ID: agm015630641 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KCu2PbCl6
Alex-ID
agm015630641
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.96
ų
Cell a
9.1023
Å
Cell b
9.1023
Å
Cell c
7.2700
Å
α angle
78.19
°
β angle
101.81
°
γ angle
95.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2PbCl6
K
2.00 · 10.0%
Cu
4.00 · 20.0%
Pb
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.3407
eV/atom
Corrected total energy
-68.1208
eV
Raw total energy
-68.1208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
16.4436
Total magnetisation
2.1656
μB

Additional Information

Prototype ID

ABC2D6_423_spg15

Decomposition

K(CuCl2)2 PbCl2

Computed at

2025-02-07 00:38:19

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: agm015630641).

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 agm015630641
data_agm015630641
_cell_length_a     9.10234
_cell_length_b     9.10234
_cell_length_c     7.26999
_cell_angle_alpha  78.19329
_cell_angle_beta   101.80671
_cell_angle_gamma  95.89400
_cell_volume       575.95644
_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 0.16590 0.16590 0.25000 1.00000
  K2 K 0.83410 0.83410 0.75000 1.00000
  Cu1 Cu 0.87930 0.29213 0.72881 1.00000
  Cu2 Cu 0.29213 0.87930 0.77119 1.00000
  Cu3 Cu 0.12070 0.70787 0.27119 1.00000
  Cu4 Cu 0.70787 0.12070 0.22881 1.00000
  Pb1 Pb 0.60183 0.60183 0.25000 1.00000
  Pb2 Pb 0.39817 0.39817 0.75000 1.00000
  Cl1 Cl 0.60901 0.88573 0.34476 1.00000
  Cl2 Cl 0.88573 0.60901 0.15524 1.00000
  Cl3 Cl 0.39099 0.11427 0.65524 1.00000
  Cl4 Cl 0.11427 0.39099 0.84476 1.00000
  Cl5 Cl 0.89028 0.17364 0.48453 1.00000
  Cl6 Cl 0.17364 0.89028 0.01547 1.00000
  Cl7 Cl 0.10972 0.82636 0.51547 1.00000
  Cl8 Cl 0.82636 0.10972 0.98453 1.00000
  Cl9 Cl 0.51788 0.28747 0.15431 1.00000
  Cl10 Cl 0.28747 0.51788 0.34569 1.00000
  Cl11 Cl 0.48212 0.71253 0.84569 1.00000
  Cl12 Cl 0.71253 0.48212 0.65431 1.00000
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