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Pb5(WO6)2

Alexandria ALEX

Alex-ID: agm005687073 · Space group: P-1 (#2)

Basic Information

Formula
Pb5(WO6)2
Alex-ID
agm005687073
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.24
ų
Cell a
6.4662
Å
Cell b
6.7161
Å
Cell c
8.4358
Å
α angle
72.96
°
β angle
87.21
°
γ angle
69.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5(WO6)2
Pb
5.00 · 26.3%
W
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-1.6991
eV/atom
Corrected total energy
-136.2290
eV
Raw total energy
-119.0995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
3.9677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_481_spg2

Decomposition

Pb3O4 PbWO4

Computed at

2023-06-27 16:34:32.963966

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: agm005687073).

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 agm005687073
data_agm005687073
_cell_length_a     6.46621
_cell_length_b     6.71605
_cell_length_c     8.43576
_cell_angle_alpha  72.95806
_cell_angle_beta   87.21058
_cell_angle_gamma  69.84098
_cell_volume       328.24116
_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 0.95186 0.31509 0.22754 1.00000
  Pb2 Pb 0.45336 0.26142 0.52192 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.54664 0.73859 0.47808 1.00000
  Pb5 Pb 0.04814 0.68491 0.77246 1.00000
  W1 W 0.04696 0.79348 0.18347 1.00000
  W2 W 0.95304 0.20652 0.81653 1.00000
  O1 O 0.16726 0.87606 0.95017 1.00000
  O2 O 0.13665 0.15442 0.64658 1.00000
  O3 O 0.21789 0.49144 0.27281 1.00000
  O4 O 0.73944 0.09371 0.75267 1.00000
  O5 O 0.85870 0.69092 0.07282 1.00000
  O6 O 0.66644 0.44933 0.38610 1.00000
  O7 O 0.33356 0.55067 0.61390 1.00000
  O8 O 0.26056 0.90629 0.24733 1.00000
  O9 O 0.14130 0.30908 0.92718 1.00000
  O10 O 0.86335 0.84558 0.35342 1.00000
  O11 O 0.78211 0.50856 0.72719 1.00000
  O12 O 0.83274 0.12394 0.04983 1.00000
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