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Cd2Ag3Au

Alexandria ALEX

Alex-ID: agm005596258 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Cd2Ag3Au
Alex-ID
agm005596258
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
525.90
ų
Cell a
7.6903
Å
Cell b
7.6903
Å
Cell c
10.4233
Å
α angle
111.65
°
β angle
111.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag3Au
Cd
8.00 · 33.3%
Ag
12.00 · 50.0%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-53.9340
eV
Raw total energy
-53.9340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2044_spg141

Decomposition

Cd3Au2 CdAg3 CdAg2Au

Computed at

2023-08-07 04:00:08.526263

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: agm005596258).

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 agm005596258
data_agm005596258
_cell_length_a     7.69028
_cell_length_b     7.69028
_cell_length_c     10.42328
_cell_angle_alpha  111.64777
_cell_angle_beta   111.64771
_cell_angle_gamma  90.00000
_cell_volume       525.89904
_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 0.88981 0.60529 0.77962 1.00000
  Cd2 Cd 0.36019 0.57567 0.72038 1.00000
  Cd3 Cd 0.39471 0.11019 0.22038 1.00000
  Cd4 Cd 0.42433 0.63981 0.27962 1.00000
  Cd5 Cd 0.82567 0.11019 0.22038 1.00000
  Cd6 Cd 0.85529 0.63981 0.27962 1.00000
  Cd7 Cd 0.36019 0.14471 0.72038 1.00000
  Cd8 Cd 0.88981 0.17433 0.77962 1.00000
  Ag1 Ag 0.30355 0.69645 1.00000 1.00000
  Ag2 Ag 0.12500 0.87500 0.25000 1.00000
  Ag3 Ag 0.12500 0.37500 0.25000 1.00000
  Ag4 Ag 0.69645 0.69645 0.00000 1.00000
  Ag5 Ag 0.69645 0.30355 0.00000 1.00000
  Ag6 Ag 0.94645 0.44645 0.50000 1.00000
  Ag7 Ag 0.62500 0.87500 0.75000 1.00000
  Ag8 Ag 0.12500 0.87500 0.75000 1.00000
  Ag9 Ag 0.55355 0.05355 0.50000 1.00000
  Ag10 Ag 0.55355 0.44645 0.50000 1.00000
  Ag11 Ag 0.30355 0.30355 1.00000 1.00000
  Ag12 Ag 0.94645 0.05355 0.50000 1.00000
  Au1 Au 0.23527 0.23526 0.47053 1.00000
  Au2 Au 0.76474 0.76474 0.52947 1.00000
  Au3 Au 0.48526 0.98527 0.97053 1.00000
  Au4 Au 0.01474 0.51474 0.02947 1.00000
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