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AlAg

Alexandria ALEX

Alex-ID: agm004469028 · Space group: P4_2/mnm (#136)

Basic Information

Formula
AlAg
Alex-ID
agm004469028
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
155.58
ų
Cell a
5.1653
Å
Cell b
5.1653
Å
Cell c
5.8313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAg
Al
4.00 · 50.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2489
eV/atom
Formation energy
0.1858
eV/atom
Corrected total energy
-24.9009
eV
Raw total energy
-24.9009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_215_spg198

Decomposition

AlAg

Computed at

2022-05-29 10:39:49.381027

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: agm004469028).

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 agm004469028
data_agm004469028
_cell_length_a     5.16532
_cell_length_b     5.16532
_cell_length_c     5.83132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.58271
_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 0.31226 0.68774 0.00000 1.00000
  Al2 Al 0.81226 0.81226 0.50000 1.00000
  Al3 Al 0.18774 0.18774 0.50000 1.00000
  Al4 Al 0.68774 0.31226 0.00000 1.00000
  Ag1 Ag 0.19134 0.19134 0.00000 1.00000
  Ag2 Ag 0.69134 0.30866 0.50000 1.00000
  Ag3 Ag 0.30866 0.69134 0.50000 1.00000
  Ag4 Ag 0.80866 0.80866 0.00000 1.00000
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