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Pb(ClO)2

Alexandria ALEX

Alex-ID: agm005244002 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pb(ClO)2
Alex-ID
agm005244002
Elements
3
Sites
20
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
414.11
ų
Cell a
9.2386
Å
Cell b
9.2386
Å
Cell c
6.9737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(ClO)2
Pb
4.00 · 20.0%
Cl
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3601
eV/atom
Formation energy
-0.8323
eV/atom
Corrected total energy
-81.1766
eV
Raw total energy
-75.5582
eV

Electronic Structure

Indirect band gap
0.7226
eV
Direct band gap
0.7226
eV
DOS at Fermi level
-0.1868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3952_spg67

Decomposition

Pb(ClO)2

Computed at

2023-05-08 10:05:18.037153

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: agm005244002).

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 agm005244002
data_agm005244002
_cell_length_a     9.23862
_cell_length_b     9.23862
_cell_length_c     6.97366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.91506
_cell_volume       414.10656
_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 0.75000 0.25000 0.25000 1.00000
  Pb2 Pb 0.25000 0.75000 0.25000 1.00000
  Pb3 Pb 0.75000 0.25000 0.75000 1.00000
  Pb4 Pb 0.25000 0.75000 0.75000 1.00000
  Cl1 Cl 0.66804 0.83198 0.94226 1.00000
  Cl2 Cl 0.33196 0.16802 0.94226 1.00000
  Cl3 Cl 0.16802 0.33196 0.05774 1.00000
  Cl4 Cl 0.83196 0.66802 0.55774 1.00000
  Cl5 Cl 0.83198 0.66804 0.05774 1.00000
  Cl6 Cl 0.16804 0.33198 0.55774 1.00000
  Cl7 Cl 0.33198 0.16804 0.44226 1.00000
  Cl8 Cl 0.66802 0.83196 0.44226 1.00000
  O1 O 0.57088 0.92912 0.99806 1.00000
  O2 O 0.42912 0.07088 0.99806 1.00000
  O3 O 0.07088 0.42912 0.00194 1.00000
  O4 O 0.92912 0.57088 0.50194 1.00000
  O5 O 0.92912 0.57088 0.00194 1.00000
  O6 O 0.07088 0.42912 0.50194 1.00000
  O7 O 0.42912 0.07088 0.49806 1.00000
  O8 O 0.57088 0.92912 0.49806 1.00000
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