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HEAS Data Platform · Materials Science Database

CuSnPbCl5

Alexandria ALEX

Alex-ID: agm005067413 · Space group: C2/c (#15)

Basic Information

Formula
CuSnPbCl5
Alex-ID
agm005067413
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
480.87
ų
Cell a
7.3550
Å
Cell b
7.3550
Å
Cell c
10.0523
Å
α angle
103.32
°
β angle
103.32
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnPbCl5
Cu
2.00 · 12.5%
Sn
2.00 · 12.5%
Pb
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-1.2125
eV/atom
Corrected total energy
-55.6806
eV
Raw total energy
-55.6806
eV

Electronic Structure

Indirect band gap
1.1864
eV
Direct band gap
1.2090
eV
DOS at Fermi level
-0.0110
Total magnetisation
0.2728
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

SnCl2 Cu3Cl4 Cu PbCl2

Computed at

2022-07-12 15:58:27.255683

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: agm005067413).

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 agm005067413
data_agm005067413
_cell_length_a     7.35495
_cell_length_b     7.35495
_cell_length_c     10.05226
_cell_angle_alpha  103.32477
_cell_angle_beta   103.32477
_cell_angle_gamma  106.58242
_cell_volume       480.86876
_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
  Cu1 Cu 0.68682 0.31318 0.25000 1.00000
  Cu2 Cu 0.31318 0.68682 0.75000 1.00000
  Sn1 Sn 0.37199 0.62801 0.25000 1.00000
  Sn2 Sn 0.62801 0.37199 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.12208 0.87792 0.25000 1.00000
  Cl2 Cl 0.87792 0.12208 0.75000 1.00000
  Cl3 Cl 0.96895 0.35258 0.17883 1.00000
  Cl4 Cl 0.03105 0.64742 0.82117 1.00000
  Cl5 Cl 0.64742 0.03105 0.32117 1.00000
  Cl6 Cl 0.35258 0.96895 0.67883 1.00000
  Cl7 Cl 0.70425 0.59083 0.43219 1.00000
  Cl8 Cl 0.29575 0.40917 0.56781 1.00000
  Cl9 Cl 0.40917 0.29575 0.06781 1.00000
  Cl10 Cl 0.59083 0.70425 0.93219 1.00000
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