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Ac2CuPb2

Alexandria ALEX

Alex-ID: agm003403201 · Space group: C2/m (#12)

Basic Information

Formula
Ac2CuPb2
Alex-ID
agm003403201
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.25
ų
Cell a
4.7666
Å
Cell b
6.5942
Å
Cell c
11.2189
Å
α angle
84.73
°
β angle
77.73
°
γ angle
68.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CuPb2
Ac
4.00 · 40.0%
Cu
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.3795
eV/atom
Corrected total energy
-43.3819
eV
Raw total energy
-43.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
7.9907
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

Ac5Pb4 Ac3Pb4 Cu

Computed at

2022-02-10 08:02:16.877078

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: agm003403201).

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 agm003403201
data_agm003403201
_cell_length_a     4.76663
_cell_length_b     6.59420
_cell_length_c     11.21891
_cell_angle_alpha  84.73006
_cell_angle_beta   77.73476
_cell_angle_gamma  68.81218
_cell_volume       321.24760
_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
  Ac1 Ac 0.69831 0.24942 0.35397 1.00000
  Ac2 Ac 0.90945 0.28303 0.89806 1.00000
  Ac3 Ac 0.30169 0.75058 0.64603 1.00000
  Ac4 Ac 0.09055 0.71697 0.10194 1.00000
  Cu1 Cu 0.57440 0.16292 0.68827 1.00000
  Cu2 Cu 0.42560 0.83708 0.31173 1.00000
  Pb1 Pb 0.05413 0.30225 0.58950 1.00000
  Pb2 Pb 0.64029 0.84455 0.87488 1.00000
  Pb3 Pb 0.94587 0.69775 0.41050 1.00000
  Pb4 Pb 0.35971 0.15545 0.12512 1.00000
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