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Al3Zn3Ag2

Alexandria ALEX

Alex-ID: agm005577458 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Al3Zn3Ag2
Alex-ID
agm005577458
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
131.27
ų
Cell a
5.0822
Å
Cell b
5.0822
Å
Cell c
5.0822
Å
α angle
90.06
°
β angle
90.06
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Zn3Ag2
Al
3.00 · 37.5%
Zn
3.00 · 37.5%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-20.7534
eV
Raw total energy
-20.7534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_33_spg155

Decomposition

AlAg2 Al3Zn4 Zn7Ag6

Computed at

2023-06-05 11:09:03.015096

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: agm005577458).

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 agm005577458
data_agm005577458
_cell_length_a     5.08223
_cell_length_b     5.08223
_cell_length_c     5.08223
_cell_angle_alpha  90.05708
_cell_angle_beta   90.05708
_cell_angle_gamma  89.94292
_cell_volume       131.26886
_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 0.25267 0.74733 1.00000 1.00000
  Al2 Al 0.00000 0.25267 0.25267 1.00000
  Al3 Al 0.74733 1.00000 0.74733 1.00000
  Zn1 Zn 0.25304 0.74696 0.50000 1.00000
  Zn2 Zn 0.50000 0.25304 0.25304 1.00000
  Zn3 Zn 0.74696 0.50000 0.74696 1.00000
  Ag1 Ag 0.24597 0.24597 0.75403 1.00000
  Ag2 Ag 0.75403 0.75403 0.24597 1.00000
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