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CuPb2W

Alexandria ALEX

Alex-ID: agm002823948 · Space group: I-42d (#122)

Basic Information

Formula
CuPb2W
Alex-ID
agm002823948
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.56
ų
Cell a
7.6389
Å
Cell b
7.6389
Å
Cell c
6.2081
Å
α angle
52.03
°
β angle
52.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPb2W
Pb
4.00 · 50.0%
Cu
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2157
eV/atom
Formation energy
1.2157
eV/atom
Corrected total energy
-39.3337
eV
Raw total energy
-39.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.1657
Total magnetisation
3.7569
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cu Pb W

Computed at

2023-03-25 09:29:34.861447

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: agm002823948).

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 agm002823948
data_agm002823948
_cell_length_a     7.63891
_cell_length_b     7.63891
_cell_length_c     6.20808
_cell_angle_alpha  52.03069
_cell_angle_beta   52.03069
_cell_angle_gamma  90.00000
_cell_volume       178.56169
_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 0.60293 0.12500 0.25000 1.00000
  Pb2 Pb 0.14707 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.39707 0.75000 1.00000
  Pb4 Pb 0.87500 0.85293 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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