Navigation

HEAS Data Platform · Materials Science Database

Zn8SnAu6

Alexandria ALEX

Alex-ID: agm006042283 · Space group: R-3 (#148)

Basic Information

Formula
Zn8SnAu6
Alex-ID
agm006042283
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.00
ų
Cell a
7.0460
Å
Cell b
7.0460
Å
Cell c
7.0460
Å
α angle
65.91
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8SnAu6
Zn
8.00 · 53.3%
Sn
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.1604
eV/atom
Corrected total energy
-36.2992
eV
Raw total energy
-36.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
3.0505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

ZnSnAu Zn2Au ZnAu

Computed at

2023-08-31 22:28:44.996783

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: agm006042283).

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 agm006042283
data_agm006042283
_cell_length_a     7.04595
_cell_length_b     7.04595
_cell_length_c     7.04595
_cell_angle_alpha  65.90841
_cell_angle_beta   65.90841
_cell_angle_gamma  65.90841
_cell_volume       278.99814
_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 0.21187 0.55050 0.88274 1.00000
  Zn2 Zn 0.11726 0.78813 0.44950 1.00000
  Zn3 Zn 0.44950 0.11726 0.78813 1.00000
  Zn4 Zn 0.66548 0.66548 0.66548 1.00000
  Zn5 Zn 0.33452 0.33452 0.33452 1.00000
  Zn6 Zn 0.55050 0.88274 0.21187 1.00000
  Zn7 Zn 0.88274 0.21187 0.55050 1.00000
  Zn8 Zn 0.78813 0.44950 0.11726 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.05732 0.40600 0.71095 1.00000
  Au2 Au 0.28905 0.94268 0.59400 1.00000
  Au3 Au 0.59400 0.28905 0.94268 1.00000
  Au4 Au 0.40600 0.71095 0.05732 1.00000
  Au5 Au 0.71095 0.05732 0.40600 1.00000
  Au6 Au 0.94268 0.59400 0.28905 1.00000
Get direct link