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Al2Zn5Ag12

Alexandria ALEX

Alex-ID: agm003370358 · Space group: C2/m (#12)

Basic Information

Formula
Al2Zn5Ag12
Alex-ID
agm003370358
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.29
ų
Cell a
5.7834
Å
Cell b
7.8388
Å
Cell c
8.6722
Å
α angle
101.24
°
β angle
90.00
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn5Ag12
Al
2.00 · 10.5%
Zn
5.00 · 26.3%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
0.1229
eV/atom
Corrected total energy
-45.7618
eV
Raw total energy
-45.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1271
eV
DOS at Fermi level
5.9193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_27_spg12

Decomposition

AlAg2 AlAg4 Zn7Ag6

Computed at

2022-02-06 13:41:44.058721

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: agm003370358).

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 agm003370358
data_agm003370358
_cell_length_a     5.78341
_cell_length_b     7.83876
_cell_length_c     8.67220
_cell_angle_alpha  101.24330
_cell_angle_beta   90.00000
_cell_angle_gamma  111.64770
_cell_volume       357.29235
_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 0.74185 1.00000 0.00000 1.00000
  Al2 Al 0.25815 0.00000 1.00000 1.00000
  Zn1 Zn 0.27614 0.55227 0.57285 1.00000
  Zn2 Zn 0.36718 0.73436 0.11905 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.63282 0.26564 0.88095 1.00000
  Zn5 Zn 0.72386 0.44773 0.42715 1.00000
  Ag1 Ag 0.06531 0.13061 0.25282 1.00000
  Ag2 Ag 0.04715 0.59416 0.86520 1.00000
  Ag3 Ag 0.54701 0.59416 0.86520 1.00000
  Ag4 Ag 0.12412 0.72913 0.38360 1.00000
  Ag5 Ag 0.60501 0.72913 0.38360 1.00000
  Ag6 Ag 0.46274 0.92547 0.69102 1.00000
  Ag7 Ag 0.53726 0.07453 0.30898 1.00000
  Ag8 Ag 0.87588 0.27087 0.61640 1.00000
  Ag9 Ag 0.39499 0.27087 0.61640 1.00000
  Ag10 Ag 0.95285 0.40584 0.13480 1.00000
  Ag11 Ag 0.45299 0.40584 0.13480 1.00000
  Ag12 Ag 0.93469 0.86939 0.74718 1.00000
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