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Pb6WO8

Alexandria ALEX

Alex-ID: agm072149110 · Space group: P-1 (#2)

Basic Information

Formula
Pb6WO8
Alex-ID
agm072149110
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.56
ų
Cell a
5.4657
Å
Cell b
6.4509
Å
Cell c
9.0927
Å
α angle
85.78
°
β angle
89.83
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb6WO8
Pb
6.00 · 40.0%
W
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-1.5082
eV/atom
Corrected total energy
-97.4913
eV
Raw total energy
-87.5220
eV

Electronic Structure

Indirect band gap
0.3121
eV
Direct band gap
0.6219
eV
DOS at Fermi level
0.2665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_837_spg2

Decomposition

PbWO4 Pb PbO

Computed at

2024-10-07 02:20:08.298753

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: agm072149110).

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 agm072149110
data_agm072149110
_cell_length_a     5.46572
_cell_length_b     6.45085
_cell_length_c     9.09272
_cell_angle_alpha  85.77834
_cell_angle_beta   89.82752
_cell_angle_gamma  69.58911
_cell_volume       299.56465
_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 0.10931 0.75582 0.41562 1.00000
  Pb2 Pb 0.29866 0.39296 0.86851 1.00000
  Pb3 Pb 0.54508 0.85294 0.71477 1.00000
  Pb4 Pb 0.89069 0.24418 0.58438 1.00000
  Pb5 Pb 0.70134 0.60704 0.13149 1.00000
  Pb6 Pb 0.45492 0.14706 0.28523 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78578 0.83499 0.92863 1.00000
  O2 O 0.21422 0.16501 0.07137 1.00000
  O3 O 0.29201 0.72100 0.02503 1.00000
  O4 O 0.88301 0.95046 0.20014 1.00000
  O5 O 0.51627 0.19703 0.65765 1.00000
  O6 O 0.70799 0.27900 0.97497 1.00000
  O7 O 0.11699 0.04954 0.79986 1.00000
  O8 O 0.48373 0.80297 0.34235 1.00000
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