Navigation

HEAS Data Platform · Materials Science Database

Zn6PbAu8

Alexandria ALEX

Alex-ID: agm072803567 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Zn6PbAu8
Alex-ID
agm072803567
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
281.53
ų
Cell a
6.7952
Å
Cell b
6.7952
Å
Cell c
6.7952
Å
α angle
73.56
°
β angle
73.56
°
γ angle
73.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6PbAu8
Zn
6.00 · 40.0%
Pb
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.1112
eV/atom
Corrected total energy
-39.2648
eV
Raw total energy
-39.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
4.8156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Zn2Au3 PbAu ZnAu

Computed at

2024-10-08 13:19:43.342427

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: agm072803567).

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 agm072803567
data_agm072803567
_cell_length_a     6.79518
_cell_length_b     6.79518
_cell_length_c     6.79518
_cell_angle_alpha  73.56172
_cell_angle_beta   73.56172
_cell_angle_gamma  73.56172
_cell_volume       281.52964
_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
  Zn1 Zn 0.16985 0.57065 0.37461 1.00000
  Zn2 Zn 0.37461 0.16985 0.57065 1.00000
  Zn3 Zn 0.57065 0.37461 0.16985 1.00000
  Zn4 Zn 0.83015 0.42935 0.62539 1.00000
  Zn5 Zn 0.62539 0.83015 0.42935 1.00000
  Zn6 Zn 0.42935 0.62539 0.83015 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.22005 0.22005 0.22005 1.00000
  Au2 Au 0.77995 0.77995 0.77995 1.00000
  Au3 Au 0.79926 0.13664 0.43572 1.00000
  Au4 Au 0.43572 0.79926 0.13664 1.00000
  Au5 Au 0.13664 0.43572 0.79926 1.00000
  Au6 Au 0.20074 0.86336 0.56428 1.00000
  Au7 Au 0.56428 0.20074 0.86336 1.00000
  Au8 Au 0.86336 0.56428 0.20074 1.00000
Get direct link