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Al2ZnAg6

Alexandria ALEX

Alex-ID: agm005644274 · Space group: C2/c (#15)

Basic Information

Formula
Al2ZnAg6
Alex-ID
agm005644274
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.14
ų
Cell a
4.8731
Å
Cell b
8.1588
Å
Cell c
8.1588
Å
α angle
71.83
°
β angle
84.63
°
γ angle
84.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnAg6
Al
4.00 · 22.2%
Zn
2.00 · 11.1%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-51.9926
eV
Raw total energy
-51.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

AlAg2 AlAg4 Zn7Ag6

Computed at

2023-07-06 10:40:42.202038

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: agm005644274).

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 agm005644274
data_agm005644274
_cell_length_a     4.87312
_cell_length_b     8.15880
_cell_length_c     8.15880
_cell_angle_alpha  71.82548
_cell_angle_beta   84.62962
_cell_angle_gamma  84.62963
_cell_volume       306.13669
_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
  Al1 Al 0.41696 0.54019 0.79244 1.00000
  Al2 Al 0.08304 0.20756 0.45981 1.00000
  Al3 Al 0.58304 0.45981 0.20756 1.00000
  Al4 Al 0.91696 0.79244 0.54019 1.00000
  Zn1 Zn 0.25000 0.12174 0.87826 1.00000
  Zn2 Zn 0.75000 0.87826 0.12174 1.00000
  Ag1 Ag 0.48076 0.68221 0.43155 1.00000
  Ag2 Ag 0.01924 0.56845 0.31779 1.00000
  Ag3 Ag 0.51924 0.31779 0.56845 1.00000
  Ag4 Ag 0.98076 0.43155 0.68221 1.00000
  Ag5 Ag 0.64489 0.10177 0.34860 1.00000
  Ag6 Ag 0.85511 0.65140 0.89823 1.00000
  Ag7 Ag 0.35511 0.89823 0.65140 1.00000
  Ag8 Ag 0.14489 0.34860 0.10177 1.00000
  Ag9 Ag 0.31647 0.76364 0.01689 1.00000
  Ag10 Ag 0.18353 0.98311 0.23636 1.00000
  Ag11 Ag 0.68353 0.23636 0.98311 1.00000
  Ag12 Ag 0.81647 0.01689 0.76364 1.00000
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