Cu17Pb12

Alexandria ALEX

Alex-ID: agm006216331 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Cu17Pb12

Alex-ID

agm006216331

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

641.70

Å³

Cell a

9.4113

Cell b

9.4113

Cell c

9.4113

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu17Pb12

12.00 · 41.4%

17.00 · 58.6%

Energy & Stability

Energy above hull

0.4150

eV/atom

Formation energy

0.4150

eV/atom

Corrected total energy

-103.1830

Raw total energy

-103.1830

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.9141

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A12B17_3_spg217

Decomposition

Pb Cu

Computed at

2023-11-27 10:53:22.266603

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: agm006216331).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006216331
data_agm006216331
_cell_length_a     9.41134
_cell_length_b     9.41134
_cell_length_c     9.41134
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       641.70177
_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 0.27459 0.78579 0.27459 1.00000
  Pb2 Pb 0.48880 0.21421 0.48880 1.00000
  Pb3 Pb 0.72541 0.00000 0.51120 1.00000
  Pb4 Pb 0.51120 0.00000 0.72541 1.00000
  Pb5 Pb 0.72541 0.51120 0.00000 1.00000
  Pb6 Pb 0.51120 0.72541 0.00000 1.00000
  Pb7 Pb 0.48880 0.48880 0.21421 1.00000
  Pb8 Pb 0.27459 0.27459 0.78579 1.00000
  Pb9 Pb 0.00000 0.51120 0.72541 1.00000
  Pb10 Pb 0.00000 0.72541 0.51120 1.00000
  Pb11 Pb 0.78579 0.27459 0.27459 1.00000
  Pb12 Pb 0.21421 0.48880 0.48880 1.00000
  Cu1 Cu 0.81600 0.29564 0.81600 1.00000
  Cu2 Cu 0.52035 0.70436 0.52035 1.00000
  Cu3 Cu 0.18400 0.00000 0.47965 1.00000
  Cu4 Cu 0.47965 1.00000 0.18400 1.00000
  Cu5 Cu 0.18400 0.47965 0.00000 1.00000
  Cu6 Cu 0.47965 0.18400 1.00000 1.00000
  Cu7 Cu 0.52035 0.52035 0.70436 1.00000
  Cu8 Cu 0.81600 0.81600 0.29564 1.00000
  Cu9 Cu 0.00000 0.47965 0.18400 1.00000
  Cu10 Cu 0.00000 0.18400 0.47965 1.00000
  Cu11 Cu 0.29564 0.81600 0.81600 1.00000
  Cu12 Cu 0.70436 0.52035 0.52035 1.00000
  Cu13 Cu 0.00000 0.23589 0.00000 1.00000
  Cu14 Cu 0.76411 0.76411 0.76411 1.00000
  Cu15 Cu 0.00000 0.00000 0.23589 1.00000
  Cu16 Cu 0.23589 0.00000 0.00000 1.00000
  Cu17 Cu 0.00000 0.00000 0.00000 1.00000

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