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Cd(AgAu)2

Alexandria ALEX

Alex-ID: agm045894242 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd(AgAu)2
Alex-ID
agm045894242
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.33
ų
Cell a
10.3275
Å
Cell b
10.3275
Å
Cell c
10.3275
Å
α angle
163.17
°
β angle
163.17
°
γ angle
23.89
°

Composition

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

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.0715
eV/atom
Corrected total energy
-13.5384
eV
Raw total energy
-13.5384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0904
eV
DOS at Fermi level
1.5681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

AgAu CdAgAu2 CdAg2Au

Computed at

2025-04-14 09:28:12

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: agm045894242).

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 agm045894242
data_agm045894242
_cell_length_a     10.32748
_cell_length_b     10.32748
_cell_length_c     10.32748
_cell_angle_alpha  163.16890
_cell_angle_beta   163.16890
_cell_angle_gamma  23.88996
_cell_volume       92.32721
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.79895 0.79895 0.00000 1.00000
  Ag2 Ag 0.20105 0.20105 0.00000 1.00000
  Au1 Au 0.60194 0.60194 0.00000 1.00000
  Au2 Au 0.39806 0.39806 0.00000 1.00000
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