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HPb2SO6

Alexandria ALEX

Alex-ID: agm004967775 · Space group: Cm (#8)

Basic Information

Formula
HPb2SO6
Alex-ID
agm004967775
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.32
ų
Cell a
5.7461
Å
Cell b
5.7430
Å
Cell c
5.8379
Å
α angle
117.71
°
β angle
117.74
°
γ angle
94.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPb2SO6
H
1.00 · 10.0%
Pb
2.00 · 20.0%
S
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3257
eV/atom
Formation energy
-1.4588
eV/atom
Corrected total energy
-59.1206
eV
Raw total energy
-54.2434
eV

Electronic Structure

Indirect band gap
0.4324
eV
Direct band gap
0.5222
eV
DOS at Fermi level
-0.2453
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

PbO2 PbSO4 H2O Pb3O4

Computed at

2022-07-23 18:50:39.501511

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: agm004967775).

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 agm004967775
data_agm004967775
_cell_length_a     5.74612
_cell_length_b     5.74296
_cell_length_c     5.83793
_cell_angle_alpha  117.70686
_cell_angle_beta   117.73666
_cell_angle_gamma  94.16354
_cell_volume       140.32100
_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
  H1 H 0.57863 0.57914 0.16589 1.00000
  Pb1 Pb 0.72722 0.18204 0.52225 1.00000
  Pb2 Pb 0.18133 0.72784 0.52216 1.00000
  S1 S 0.04506 0.04551 0.06727 1.00000
  O1 O 0.79205 0.79237 0.92471 1.00000
  O2 O 0.73193 0.73240 0.37967 1.00000
  O3 O 0.17494 0.17554 0.94740 1.00000
  O4 O 0.82485 0.21990 0.01978 1.00000
  O5 O 0.22356 0.22395 0.42902 1.00000
  O6 O 0.21940 0.82526 0.01980 1.00000
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