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Cd(PbCl2)4

Alexandria ALEX

Alex-ID: agm097484338 · Space group: Cm (#8)

Basic Information

Formula
Cd(PbCl2)4
Alex-ID
agm097484338
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
484.67
ų
Cell a
7.1697
Å
Cell b
8.8483
Å
Cell c
8.8482
Å
α angle
120.29
°
β angle
90.39
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(PbCl2)4
Cd
1.00 · 7.7%
Pb
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-1.3668
eV/atom
Corrected total energy
-43.5555
eV
Raw total energy
-43.5555
eV

Electronic Structure

Indirect band gap
1.5638
eV
Direct band gap
1.5638
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_540_spg12

Decomposition

PbCl2 Cd

Computed at

2025-06-12 20:16:10

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: agm097484338).

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 agm097484338
data_agm097484338
_cell_length_a     7.16967
_cell_length_b     8.84826
_cell_length_c     8.84824
_cell_angle_alpha  120.29209
_cell_angle_beta   90.38758
_cell_angle_gamma  89.61530
_cell_volume       484.66905
_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
  Cd1 Cd 0.44692 0.99691 0.00306 1.00000
  Pb1 Pb 0.86084 0.00082 0.99918 1.00000
  Pb2 Pb 0.03929 0.49991 0.00310 1.00000
  Pb3 Pb 0.02326 0.50292 0.49706 1.00000
  Pb4 Pb 0.03938 0.99692 0.50009 1.00000
  Cl1 Cl 0.80613 0.81271 0.18736 1.00000
  Cl2 Cl 0.79541 0.37489 0.17673 1.00000
  Cl3 Cl 0.82831 0.32880 0.67113 1.00000
  Cl4 Cl 0.79546 0.82329 0.62510 1.00000
  Cl5 Cl 0.20338 0.16098 0.31118 1.00000
  Cl6 Cl 0.24602 0.65944 0.34050 1.00000
  Cl7 Cl 0.20333 0.68881 0.83904 1.00000
  Cl8 Cl 0.21228 0.15360 0.84648 1.00000
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