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Cd(AgAu3)2

Alexandria ALEX

Alex-ID: agm045676579 · Space group: C2/m (#12)

Basic Information

Formula
Cd(AgAu3)2
Alex-ID
agm045676579
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.14
ų
Cell a
5.1005
Å
Cell b
5.1005
Å
Cell c
8.7349
Å
α angle
73.83
°
β angle
106.17
°
γ angle
130.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(AgAu3)2
Cd
1.00 · 11.1%
Ag
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-26.9820
eV
Raw total energy
-26.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_320_spg44

Decomposition

AgAu CdAgAu2 AgAu6

Computed at

2025-01-22 05:00:04

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: agm045676579).

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 agm045676579
data_agm045676579
_cell_length_a     5.10053
_cell_length_b     5.10053
_cell_length_c     8.73490
_cell_angle_alpha  73.82694
_cell_angle_beta   106.17306
_cell_angle_gamma  130.63900
_cell_volume       164.13574
_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 0.33407 0.66593 0.44601 1.00000
  Ag2 Ag 0.66593 0.33407 0.55399 1.00000
  Au1 Au 0.99997 0.00003 0.33475 1.00000
  Au2 Au 0.33157 0.66843 0.77421 1.00000
  Au3 Au 0.66843 0.33157 0.22579 1.00000
  Au4 Au 0.33333 0.66667 0.11264 1.00000
  Au5 Au 0.66667 0.33333 0.88736 1.00000
  Au6 Au 0.00003 0.99997 0.66525 1.00000
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