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Pb5W

Alexandria ALEX

Alex-ID: agm005447385 · Space group: Cm (#8)

Basic Information

Formula
Pb5W
Alex-ID
agm005447385
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
175.39
ų
Cell a
7.3990
Å
Cell b
7.3990
Å
Cell c
7.8879
Å
α angle
73.75
°
β angle
73.75
°
γ angle
25.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5W
Pb
5.00 · 83.3%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4856
eV/atom
Formation energy
0.4856
eV/atom
Corrected total energy
-28.5815
eV
Raw total energy
-28.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.0929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

W Pb

Computed at

2023-03-22 01:30:10.574776

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: agm005447385).

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 agm005447385
data_agm005447385
_cell_length_a     7.39896
_cell_length_b     7.39896
_cell_length_c     7.88791
_cell_angle_alpha  73.74765
_cell_angle_beta   73.74765
_cell_angle_gamma  25.08582
_cell_volume       175.39496
_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 0.03614 0.03614 0.98304 1.00000
  Pb2 Pb 0.69315 0.69315 0.65604 1.00000
  Pb3 Pb 0.32037 0.32037 0.25624 1.00000
  Pb4 Pb 0.35558 0.35558 0.80849 1.00000
  Pb5 Pb 0.06581 0.06581 0.38887 1.00000
  W1 W 0.69561 0.69561 0.07399 1.00000
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