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CuPb

Alexandria ALEX

Alex-ID: agm005454968 · Space group: Cm (#8)

Basic Information

Formula
CuPb
Alex-ID
agm005454968
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
129.75
ų
Cell a
6.7391
Å
Cell b
6.7391
Å
Cell c
6.7491
Å
α angle
61.86
°
β angle
61.86
°
γ angle
28.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPb
Cu
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
0.2482
eV/atom
Corrected total energy
-22.1158
eV
Raw total energy
-22.1158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1605_spg8

Decomposition

Pb Cu

Computed at

2023-03-20 17:58:04.131766

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: agm005454968).

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 agm005454968
data_agm005454968
_cell_length_a     6.73911
_cell_length_b     6.73911
_cell_length_c     6.74907
_cell_angle_alpha  61.86496
_cell_angle_beta   61.86496
_cell_angle_gamma  28.99142
_cell_volume       129.74820
_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
  Cu1 Cu 0.01378 0.01378 0.00113 1.00000
  Cu2 Cu 0.35273 0.35273 0.24168 1.00000
  Cu3 Cu 0.43469 0.43469 0.82551 1.00000
  Pb1 Pb 0.67780 0.67780 0.59380 1.00000
  Pb2 Pb 0.96212 0.96212 0.46350 1.00000
  Pb3 Pb 0.72554 0.72554 0.04105 1.00000
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