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CsCu2PbCl8

Alexandria ALEX

Alex-ID: agm004882793 · Space group: R32 (#155)

Basic Information

Formula
CsCu2PbCl8
Alex-ID
agm004882793
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
374.18
ų
Cell a
6.6061
Å
Cell b
6.6061
Å
Cell c
10.6098
Å
α angle
71.86
°
β angle
71.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2PbCl8
Cs
1.00 · 8.3%
Cu
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-1.1869
eV/atom
Corrected total energy
-37.1585
eV
Raw total energy
-37.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1671
Total magnetisation
3.0821
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Cs2PbCl6 CuCl2 PbCl2

Computed at

2022-12-19 21:31:26.914939

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: agm004882793).

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 agm004882793
data_agm004882793
_cell_length_a     6.60613
_cell_length_b     6.60613
_cell_length_c     10.60983
_cell_angle_alpha  71.86114
_cell_angle_beta   71.86114
_cell_angle_gamma  60.00000
_cell_volume       374.18361
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75128 0.75128 0.74615 1.00000
  Cu2 Cu 0.24872 0.24872 0.25385 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.67723 0.67723 0.96833 1.00000
  Cl2 Cl 0.32277 0.32277 0.03167 1.00000
  Cl3 Cl 0.55713 0.22545 0.31517 1.00000
  Cl4 Cl 0.77455 0.44287 0.68483 1.00000
  Cl5 Cl 0.09775 0.77455 0.68483 1.00000
  Cl6 Cl 0.22545 0.90225 0.31517 1.00000
  Cl7 Cl 0.90225 0.55713 0.31517 1.00000
  Cl8 Cl 0.44287 0.09775 0.68483 1.00000
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