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Cu2Pb3Au7

Alexandria ALEX

Alex-ID: agm026962202 · Space group: R-3m (#166)

Basic Information

Formula
Cu2Pb3Au7
Alex-ID
agm026962202
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.74
ų
Cell a
9.4133
Å
Cell b
9.4133
Å
Cell c
9.4133
Å
α angle
35.53
°
β angle
35.53
°
γ angle
35.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pb3Au7
Cu
2.00 · 16.7%
Pb
3.00 · 25.0%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-42.4725
eV
Raw total energy
-42.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PbAu Cu2Au5 Cu

Computed at

2025-05-16 00:03:11

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: agm026962202).

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 agm026962202
data_agm026962202
_cell_length_a     9.41332
_cell_length_b     9.41332
_cell_length_c     9.41332
_cell_angle_alpha  35.52921
_cell_angle_beta   35.52921
_cell_angle_gamma  35.52921
_cell_volume       251.73593
_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 0.33336 0.33336 0.33336 1.00000
  Cu2 Cu 0.66664 0.66664 0.66664 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.13895 0.13895 0.13895 1.00000
  Pb3 Pb 0.86105 0.86105 0.86105 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.07569 0.57965 0.57965 1.00000
  Au3 Au 0.57965 0.57965 0.07569 1.00000
  Au4 Au 0.57965 0.07569 0.57965 1.00000
  Au5 Au 0.92431 0.42035 0.42035 1.00000
  Au6 Au 0.42035 0.92431 0.42035 1.00000
  Au7 Au 0.42035 0.42035 0.92431 1.00000
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