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Cd(AgAu)2

Alexandria ALEX

Alex-ID: agm034396468 · Space group: C2/m (#12)

Basic Information

Formula
Cd(AgAu)2
Alex-ID
agm034396468
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.40
ų
Cell a
5.0296
Å
Cell b
5.0296
Å
Cell c
9.4921
Å
α angle
88.38
°
β angle
91.62
°
γ angle
129.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(AgAu)2
Cd
2.00 · 20.0%
Ag
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.0924
eV/atom
Corrected total energy
-27.2859
eV
Raw total energy
-27.2859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
2.8585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_32_spg63

Decomposition

AgAu CdAgAu2 CdAg2Au

Computed at

2025-01-03 22:17:49

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: agm034396468).

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 agm034396468
data_agm034396468
_cell_length_a     5.02961
_cell_length_b     5.02961
_cell_length_c     9.49214
_cell_angle_alpha  88.38256
_cell_angle_beta   91.61744
_cell_angle_gamma  129.79689
_cell_volume       184.40117
_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 0.75136 0.24864 0.24853 1.00000
  Cd2 Cd 0.24864 0.75136 0.75147 1.00000
  Ag1 Ag 0.94913 0.05087 0.85145 1.00000
  Ag2 Ag 0.14929 0.85071 0.45061 1.00000
  Ag3 Ag 0.05087 0.94913 0.14855 1.00000
  Ag4 Ag 0.85071 0.14929 0.54939 1.00000
  Au1 Au 0.35114 0.64886 0.05119 1.00000
  Au2 Au 0.45117 0.54883 0.35137 1.00000
  Au3 Au 0.64886 0.35114 0.94881 1.00000
  Au4 Au 0.54883 0.45117 0.64863 1.00000
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