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Al5Zn2GaAg

Alexandria ALEX

Alex-ID: agm005176663 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Al5Zn2GaAg
Alex-ID
agm005176663
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
320.29
ų
Cell a
6.4393
Å
Cell b
6.4393
Å
Cell c
8.9664
Å
α angle
111.04
°
β angle
111.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Zn2GaAg
Al
10.00 · 55.6%
Zn
4.00 · 22.2%
Ga
2.00 · 11.1%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
0.1590
eV/atom
Corrected total energy
-51.4670
eV
Raw total energy
-51.4670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Al6Zn Al2Ag Al3Zn4 Ga4Ag3

Computed at

2023-01-06 13:15:23.123825

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: agm005176663).

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 agm005176663
data_agm005176663
_cell_length_a     6.43933
_cell_length_b     6.43933
_cell_length_c     8.96644
_cell_angle_alpha  111.04370
_cell_angle_beta   111.04370
_cell_angle_gamma  90.00000
_cell_volume       320.28737
_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 0.92285 0.42285 0.27149 1.00000
  Al2 Al 0.65135 0.15135 0.72851 1.00000
  Al3 Al 0.07715 0.57715 0.72851 1.00000
  Al4 Al 0.15135 0.07715 0.72851 1.00000
  Al5 Al 0.57715 0.65135 0.72851 1.00000
  Al6 Al 0.84865 0.92285 0.27149 1.00000
  Al7 Al 0.42285 0.34865 0.27149 1.00000
  Al8 Al 0.34865 0.84865 0.27149 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.13002 0.36998 0.00000 1.00000
  Zn2 Zn 0.63002 0.13002 0.00000 1.00000
  Zn3 Zn 0.36998 0.86998 1.00000 1.00000
  Zn4 Zn 0.86998 0.63002 0.00000 1.00000
  Ga1 Ga 0.25000 0.25000 0.50000 1.00000
  Ga2 Ga 0.75000 0.75000 0.50000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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