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Cd8(AgAu)3

Alexandria ALEX

Alex-ID: agm005690966 · Space group: P-1 (#2)

Basic Information

Formula
Cd8(AgAu)3
Alex-ID
agm005690966
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.64
ų
Cell a
5.3358
Å
Cell b
8.0063
Å
Cell c
8.0196
Å
α angle
61.76
°
β angle
107.65
°
γ angle
84.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8(AgAu)3
Cd
8.00 · 57.1%
Ag
3.00 · 21.4%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.0893
eV/atom
Corrected total energy
-27.0244
eV
Raw total energy
-27.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
3.1962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_38_spg2

Decomposition

Cd3Ag2Au Cd3Au2 Cd3Au

Computed at

2023-06-29 10:24:02.322078

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: agm005690966).

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 agm005690966
data_agm005690966
_cell_length_a     5.33578
_cell_length_b     8.00629
_cell_length_c     8.01964
_cell_angle_alpha  61.76322
_cell_angle_beta   107.65288
_cell_angle_gamma  84.47895
_cell_volume       275.64437
_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 0.65128 0.06673 0.65352 1.00000
  Cd2 Cd 0.34872 0.93327 0.34648 1.00000
  Cd3 Cd 0.63057 0.58177 0.13877 1.00000
  Cd4 Cd 0.36943 0.41823 0.86123 1.00000
  Cd5 Cd 0.92728 0.72341 0.41697 1.00000
  Cd6 Cd 0.07272 0.27659 0.58303 1.00000
  Cd7 Cd 0.79197 0.64160 0.78220 1.00000
  Cd8 Cd 0.20803 0.35840 0.21780 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.07348 0.78842 0.06954 1.00000
  Ag3 Ag 0.92652 0.21158 0.93046 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.77943 0.14915 0.28768 1.00000
  Au3 Au 0.22057 0.85085 0.71232 1.00000
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