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PbCl2

Alexandria ALEX

Alex-ID: agm005441791 · Space group: Cmcm (#63)

Basic Information

Formula
PbCl2
Alex-ID
agm005441791
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
198.93
ų
Cell a
11.6650
Å
Cell b
11.6650
Å
Cell c
4.5174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbCl2
Pb
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-1.4447
eV/atom
Corrected total energy
-21.1003
eV
Raw total energy
-21.1003
eV

Electronic Structure

Indirect band gap
3.1769
eV
Direct band gap
3.2093
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2972_spg65

Decomposition

PbCl2

Computed at

2023-03-19 08:54:06.584911

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: agm005441791).

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 agm005441791
data_agm005441791
_cell_length_a     11.66500
_cell_length_b     11.66500
_cell_length_c     4.51738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.11730
_cell_volume       198.93308
_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 0.10656 0.89344 0.75000 1.00000
  Pb2 Pb 0.89344 0.10656 0.25000 1.00000
  Cl1 Cl 0.69134 0.30866 0.75000 1.00000
  Cl2 Cl 0.43291 0.56709 0.75000 1.00000
  Cl3 Cl 0.30866 0.69134 0.25000 1.00000
  Cl4 Cl 0.56709 0.43291 0.25000 1.00000
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