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Zn3PbAu3

Alexandria ALEX

Alex-ID: agm005403116 · Space group: Pm-3n (#223)

Basic Information

Formula
Zn3PbAu3
Alex-ID
agm005403116
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
354.37
ų
Cell a
7.0765
Å
Cell b
7.0765
Å
Cell c
7.0765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3PbAu3
Pb
2.00 · 14.3%
Zn
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3625
eV/atom
Formation energy
0.1785
eV/atom
Corrected total energy
-32.2517
eV
Raw total energy
-32.2517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Pb ZnAu

Computed at

2022-10-06 20:52:56

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: agm005403116).

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 agm005403116
data_agm005403116
_cell_length_a     7.07648
_cell_length_b     7.07648
_cell_length_c     7.07648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.36590
_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 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.25000 0.50000 1.00000
  Zn2 Zn 0.00000 0.75000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.75000 1.00000
  Zn4 Zn 0.75000 0.50000 0.00000 1.00000
  Zn5 Zn 0.50000 0.00000 0.25000 1.00000
  Zn6 Zn 0.25000 0.50000 0.00000 1.00000
  Au1 Au 0.25000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.25000 1.00000
  Au3 Au 0.50000 0.75000 0.00000 1.00000
  Au4 Au 0.75000 0.00000 0.50000 1.00000
  Au5 Au 0.00000 0.50000 0.75000 1.00000
  Au6 Au 0.50000 0.25000 0.00000 1.00000
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