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Al2Cu2Pb

Alexandria ALEX

Alex-ID: agm002907810 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2Cu2Pb
Alex-ID
agm002907810
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.60
ų
Cell a
3.9659
Å
Cell b
3.9659
Å
Cell c
6.3498
Å
α angle
71.80
°
β angle
71.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu2Pb
Pb
1.00 · 20.0%
Al
2.00 · 40.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-19.2628
eV
Raw total energy
-19.2628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

AlCu Pb

Computed at

2017-06-22 14:08:00

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: agm002907810).

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 agm002907810
data_agm002907810
_cell_length_a     3.96590
_cell_length_b     3.96590
_cell_length_c     6.34978
_cell_angle_alpha  71.80292
_cell_angle_beta   71.80292
_cell_angle_gamma  90.00000
_cell_volume       89.60398
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.38745 0.38745 0.22511 1.00000
  Cu2 Cu 0.61255 0.61255 0.77489 1.00000
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