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Pb2Cl

Alexandria ALEX

Alex-ID: agm005454980 · Space group: I4_1/amd (#141)

Basic Information

Formula
Pb2Cl
Alex-ID
agm005454980
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
186.57
ų
Cell a
12.1920
Å
Cell b
12.1920
Å
Cell c
12.1920
Å
α angle
161.28
°
β angle
161.28
°
γ angle
26.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2Cl
Pb
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4168
eV/atom
Formation energy
-0.3628
eV/atom
Corrected total energy
-19.5177
eV
Raw total energy
-19.5177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.7397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2352_spg74

Decomposition

PbCl2 Pb

Computed at

2023-03-20 14:08:46.292833

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: agm005454980).

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 agm005454980
data_agm005454980
_cell_length_a     12.19202
_cell_length_b     12.19202
_cell_length_c     12.19202
_cell_angle_alpha  161.28159
_cell_angle_beta   161.28159
_cell_angle_gamma  26.59229
_cell_volume       186.57480
_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
  Pb1 Pb 0.56977 0.56977 0.00000 1.00000
  Pb2 Pb 0.18023 0.68023 0.50000 1.00000
  Pb3 Pb 0.43023 0.43023 0.00000 1.00000
  Pb4 Pb 0.31977 0.81977 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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