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Pb(ClO2)2

Alexandria ALEX

Alex-ID: agm005222425 · Space group: Ccce (#68)

Basic Information

Formula
Pb(ClO2)2
Alex-ID
agm005222425
Elements
3
Sites
14
Space group
Ccce (#68)
Crystal system
orthorhombic
Volume
256.69
ų
Cell a
7.5127
Å
Cell b
7.5127
Å
Cell c
6.1074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(ClO2)2
Pb
2.00 · 14.3%
Cl
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.8083
eV/atom
Corrected total energy
-63.4146
eV
Raw total energy
-57.7963
eV

Electronic Structure

Indirect band gap
1.3123
eV
Direct band gap
2.0163
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_602_spg68

Decomposition

Pb(ClO)2 Pb(ClO3)2

Computed at

2023-05-06 18:51:27.952281

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: agm005222425).

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 agm005222425
data_agm005222425
_cell_length_a     7.51270
_cell_length_b     7.51270
_cell_length_c     6.10736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.86999
_cell_volume       256.68731
_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 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.83693 0.16307 0.50000 1.00000
  Cl2 Cl 0.33693 0.66307 0.00000 1.00000
  Cl3 Cl 0.66307 0.33693 0.00000 1.00000
  Cl4 Cl 0.16307 0.83693 0.50000 1.00000
  O1 O 0.25132 0.05401 0.65209 1.00000
  O2 O 0.94599 0.74868 0.34791 1.00000
  O3 O 0.75132 0.55401 0.84791 1.00000
  O4 O 0.24868 0.44599 0.84791 1.00000
  O5 O 0.55401 0.75132 0.15209 1.00000
  O6 O 0.05401 0.25132 0.34791 1.00000
  O7 O 0.74868 0.94599 0.65209 1.00000
  O8 O 0.44599 0.24868 0.15209 1.00000
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