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Al(CdAg)2

Alexandria ALEX

Alex-ID: agm003398282 · Space group: I4/mmm (#139)

Basic Information

Formula
Al(CdAg)2
Alex-ID
agm003398282
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.44
ų
Cell a
3.9208
Å
Cell b
3.9208
Å
Cell c
7.5791
Å
α angle
104.99
°
β angle
104.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CdAg)2
Al
1.00 · 20.0%
Cd
2.00 · 40.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
0.2328
eV/atom
Corrected total energy
-10.1313
eV
Raw total energy
-10.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Cd2Ag AlAg

Computed at

2022-02-09 17:56:04.362842

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: agm003398282).

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 agm003398282
data_agm003398282
_cell_length_a     3.92083
_cell_length_b     3.92083
_cell_length_c     7.57914
_cell_angle_alpha  104.99052
_cell_angle_beta   104.99052
_cell_angle_gamma  90.00000
_cell_volume       108.43819
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.40498 0.40498 0.80995 1.00000
  Ag2 Ag 0.59502 0.59502 0.19005 1.00000
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