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Zn8(AgAu)3

Alexandria ALEX

Alex-ID: agm005691060 · Space group: C2/m (#12)

Basic Information

Formula
Zn8(AgAu)3
Alex-ID
agm005691060
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.90
ų
Cell a
4.6979
Å
Cell b
7.9712
Å
Cell c
7.9712
Å
α angle
57.05
°
β angle
84.31
°
γ angle
84.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8(AgAu)3
Zn
8.00 · 57.1%
Ag
3.00 · 21.4%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-28.3293
eV
Raw total energy
-28.3293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
2.6110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_78_spg12

Decomposition

ZnAg2 Zn3AgAu2 Zn3Au

Computed at

2023-06-29 12:03:37.601818

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: agm005691060).

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 agm005691060
data_agm005691060
_cell_length_a     4.69790
_cell_length_b     7.97122
_cell_length_c     7.97122
_cell_angle_alpha  57.05323
_cell_angle_beta   84.30961
_cell_angle_gamma  84.30961
_cell_volume       248.89916
_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 0.61174 0.11586 0.62574 1.00000
  Zn2 Zn 0.38826 0.88414 0.37426 1.00000
  Zn3 Zn 0.61174 0.62574 0.11586 1.00000
  Zn4 Zn 0.38826 0.37426 0.88414 1.00000
  Zn5 Zn 0.86510 0.85612 0.52489 1.00000
  Zn6 Zn 0.13490 0.14388 0.47511 1.00000
  Zn7 Zn 0.86510 0.52489 0.85612 1.00000
  Zn8 Zn 0.13490 0.47511 0.14388 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.74515 0.25485 1.00000
  Ag3 Ag 0.00000 0.25485 0.74515 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.64417 0.23143 0.23143 1.00000
  Au3 Au 0.35583 0.76857 0.76857 1.00000
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