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AsPb2Cl2O3

Alexandria ALEX

Alex-ID: agm005287533 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AsPb2Cl2O3
Alex-ID
agm005287533
Elements
4
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
362.78
ų
Cell a
5.7763
Å
Cell b
7.1593
Å
Cell c
8.8796
Å
α angle
81.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPb2Cl2O3
As
2.00 · 12.5%
Pb
4.00 · 25.0%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-1.5078
eV/atom
Corrected total energy
-83.0214
eV
Raw total energy
-78.8076
eV

Electronic Structure

Indirect band gap
0.1257
eV
Direct band gap
0.2307
eV
DOS at Fermi level
2.5888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_73_spg11

Decomposition

As3Pb5ClO12 AsPbClO2 PbCl2

Computed at

2023-05-07 11:26:29.018091

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: agm005287533).

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 agm005287533
data_agm005287533
_cell_length_a     5.77628
_cell_length_b     7.15929
_cell_length_c     8.87956
_cell_angle_alpha  81.09697
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.78203
_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
  As1 As 0.25000 0.73696 0.24710 1.00000
  As2 As 0.75000 0.26304 0.75290 1.00000
  Pb1 Pb 0.25000 0.30239 0.47347 1.00000
  Pb2 Pb 0.75000 0.69761 0.52653 1.00000
  Pb3 Pb 0.25000 0.57322 0.84916 1.00000
  Pb4 Pb 0.75000 0.42678 0.15084 1.00000
  Cl1 Cl 0.25000 0.27096 0.13157 1.00000
  Cl2 Cl 0.75000 0.72904 0.86843 1.00000
  Cl3 Cl 0.25000 0.86634 0.59438 1.00000
  Cl4 Cl 0.75000 0.13366 0.40562 1.00000
  O1 O 0.25000 0.74467 0.05302 1.00000
  O2 O 0.75000 0.25533 0.94698 1.00000
  O3 O 0.01130 0.59042 0.32390 1.00000
  O4 O 0.51130 0.40958 0.67610 1.00000
  O5 O 0.98870 0.40958 0.67610 1.00000
  O6 O 0.48870 0.59042 0.32390 1.00000
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