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Cd6Ag2Au

Alexandria ALEX

Alex-ID: agm005643350 · Space group: C2/m (#12)

Basic Information

Formula
Cd6Ag2Au
Alex-ID
agm005643350
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.66
ų
Cell a
5.1940
Å
Cell b
5.1940
Å
Cell c
9.0306
Å
α angle
77.36
°
β angle
77.36
°
γ angle
50.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Ag2Au
Cd
6.00 · 66.7%
Ag
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0520
eV/atom
Corrected total energy
-14.9897
eV
Raw total energy
-14.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Cd3Ag2Au Cd8Ag5 Cd3Au

Computed at

2023-07-14 09:28:26.572255

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: agm005643350).

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 agm005643350
data_agm005643350
_cell_length_a     5.19396
_cell_length_b     5.19396
_cell_length_c     9.03060
_cell_angle_alpha  77.36076
_cell_angle_beta   77.36076
_cell_angle_gamma  50.99323
_cell_volume       183.66408
_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 0.66590 0.66590 0.94268 1.00000
  Cd2 Cd 0.33410 0.33410 0.05732 1.00000
  Cd3 Cd 0.00285 0.00285 0.17585 1.00000
  Cd4 Cd 0.33684 0.33684 0.39624 1.00000
  Cd5 Cd 0.99715 0.99715 0.82415 1.00000
  Cd6 Cd 0.66316 0.66316 0.60376 1.00000
  Ag1 Ag 0.32690 0.32690 0.72664 1.00000
  Ag2 Ag 0.67310 0.67310 0.27336 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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