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Al5(Zn6Ag)2

Alexandria ALEX

Alex-ID: agm003370359 · Space group: C2/m (#12)

Basic Information

Formula
Al5(Zn6Ag)2
Alex-ID
agm003370359
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.59
ų
Cell a
7.4002
Å
Cell b
6.8537
Å
Cell c
7.5342
Å
α angle
89.00
°
β angle
90.00
°
γ angle
122.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(Zn6Ag)2
Al
5.00 · 26.3%
Zn
12.00 · 63.2%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
0.0954
eV/atom
Corrected total energy
-37.9564
eV
Raw total energy
-37.9564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_62_spg12

Decomposition

Zn2Ag Zn5Ag Al3Zn4

Computed at

2022-02-06 13:17:39.579134

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: agm003370359).

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 agm003370359
data_agm003370359
_cell_length_a     7.40021
_cell_length_b     6.85374
_cell_length_c     7.53420
_cell_angle_alpha  88.99558
_cell_angle_beta   90.00000
_cell_angle_gamma  122.67450
_cell_volume       321.58681
_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 0.22645 0.45291 0.53379 1.00000
  Al2 Al 0.37813 0.75626 0.09150 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.62187 0.24374 0.90850 1.00000
  Al5 Al 0.77355 0.54709 0.46621 1.00000
  Zn1 Zn 0.14763 0.29525 0.19665 1.00000
  Zn2 Zn 0.05033 0.46106 0.84582 1.00000
  Zn3 Zn 0.41073 0.46106 0.84582 1.00000
  Zn4 Zn 0.21172 0.80857 0.40343 1.00000
  Zn5 Zn 0.59684 0.80857 0.40343 1.00000
  Zn6 Zn 0.41950 0.83900 0.72890 1.00000
  Zn7 Zn 0.58050 0.16100 0.27110 1.00000
  Zn8 Zn 0.78828 0.19143 0.59657 1.00000
  Zn9 Zn 0.40316 0.19143 0.59657 1.00000
  Zn10 Zn 0.94967 0.53894 0.15418 1.00000
  Zn11 Zn 0.58927 0.53894 0.15418 1.00000
  Zn12 Zn 0.85237 0.70475 0.80335 1.00000
  Ag1 Ag 0.80328 0.00000 0.00000 1.00000
  Ag2 Ag 0.19672 1.00000 1.00000 1.00000
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