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Zn(AgAu2)6

Alexandria ALEX

Alex-ID: agm006117002 · Space group: R-3 (#148)

Basic Information

Formula
Zn(AgAu2)6
Alex-ID
agm006117002
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
339.14
ų
Cell a
7.7450
Å
Cell b
7.7450
Å
Cell c
7.7450
Å
α angle
110.78
°
β angle
110.78
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(AgAu2)6
Zn
1.00 · 5.3%
Ag
6.00 · 31.6%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.0391
eV/atom
Corrected total energy
-58.4567
eV
Raw total energy
-58.4567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

AgAu ZnAg2Au3 AgAu6

Computed at

2023-08-30 04:26:53.446977

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: agm006117002).

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 agm006117002
data_agm006117002
_cell_length_a     7.74498
_cell_length_b     7.74498
_cell_length_c     7.74498
_cell_angle_alpha  110.78396
_cell_angle_beta   110.78395
_cell_angle_gamma  110.78395
_cell_volume       339.14128
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.21244 0.31630 0.47361 1.00000
  Ag2 Ag 0.68370 0.52639 0.78756 1.00000
  Ag3 Ag 0.52639 0.78756 0.68370 1.00000
  Ag4 Ag 0.78756 0.68370 0.52639 1.00000
  Ag5 Ag 0.31630 0.47361 0.21244 1.00000
  Ag6 Ag 0.47361 0.21244 0.31630 1.00000
  Au1 Au 0.36623 0.04993 0.57770 1.00000
  Au2 Au 0.04993 0.57770 0.36623 1.00000
  Au3 Au 0.57770 0.36623 0.04993 1.00000
  Au4 Au 0.63377 0.95007 0.42230 1.00000
  Au5 Au 0.95007 0.42230 0.63377 1.00000
  Au6 Au 0.42230 0.63377 0.95007 1.00000
  Au7 Au 0.10568 0.15487 0.74246 1.00000
  Au8 Au 0.25754 0.89432 0.84513 1.00000
  Au9 Au 0.84513 0.25754 0.89432 1.00000
  Au10 Au 0.89432 0.84513 0.25754 1.00000
  Au11 Au 0.74246 0.10568 0.15487 1.00000
  Au12 Au 0.15487 0.74246 0.10568 1.00000
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