Navigation

HEAS Data Platform · Materials Science Database

Pb5Cl

Alexandria ALEX

Alex-ID: agm005467072 · Space group: Amm2 (#38)

Basic Information

Formula
Pb5Cl
Alex-ID
agm005467072
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
183.59
ų
Cell a
9.2001
Å
Cell b
9.2001
Å
Cell c
5.7381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5Cl
Pb
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-21.3210
eV
Raw total energy
-21.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

PbCl2 Pb

Computed at

2023-03-20 14:20:34.532360

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: agm005467072).

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 agm005467072
data_agm005467072
_cell_length_a     9.20006
_cell_length_b     9.20006
_cell_length_c     5.73806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.78936
_cell_volume       183.59163
_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 0.31205 0.68795 0.00000 1.00000
  Pb2 Pb 0.64742 0.35258 0.00000 1.00000
  Pb3 Pb 0.46781 0.53219 0.50000 1.00000
  Pb4 Pb 0.80180 0.19820 0.50000 1.00000
  Pb5 Pb 0.13105 0.86895 0.50000 1.00000
  Cl1 Cl 0.97319 0.02681 0.00000 1.00000
Get direct link