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As(PbO3)2

Alexandria ALEX

Alex-ID: agm003487481 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
As(PbO3)2
Alex-ID
agm003487481
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
112.04
ų
Cell a
4.0714
Å
Cell b
5.3046
Å
Cell c
6.1717
Å
α angle
115.45
°
β angle
109.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(PbO3)2
As
1.00 · 11.1%
Pb
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4425
eV/atom
Formation energy
-1.0786
eV/atom
Corrected total energy
-51.5230
eV
Raw total energy
-47.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

As2PbO6 PbO2

Computed at

2022-03-10 09:33:11.549701

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: agm003487481).

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 agm003487481
data_agm003487481
_cell_length_a     4.07139
_cell_length_b     5.30457
_cell_length_c     6.17171
_cell_angle_alpha  115.45159
_cell_angle_beta   109.25510
_cell_angle_gamma  90.00000
_cell_volume       112.04033
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66535 0.66534 0.33067 1.00000
  Pb2 Pb 0.33465 0.33466 0.66933 1.00000
  O1 O 0.15601 0.40080 0.31198 1.00000
  O2 O 0.84399 0.08882 0.68802 1.00000
  O3 O 0.84399 0.59920 0.68802 1.00000
  O4 O 0.50000 0.23191 1.00000 1.00000
  O5 O 0.15601 0.91118 0.31198 1.00000
  O6 O 0.50000 0.76809 0.00000 1.00000
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