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Cd3Ag10Au3

Alexandria ALEX

Alex-ID: agm005668684 · Space group: P-62m (#189)

Basic Information

Formula
Cd3Ag10Au3
Alex-ID
agm005668684
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
310.05
ų
Cell a
5.4290
Å
Cell b
8.1207
Å
Cell c
8.1207
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ag10Au3
Cd
3.00 · 18.8%
Ag
10.00 · 62.5%
Au
3.00 · 18.8%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-40.2161
eV
Raw total energy
-40.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

CdAg2Au Ag

Computed at

2023-06-19 14:18:20.205760

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: agm005668684).

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 agm005668684
data_agm005668684
_cell_length_a     5.42900
_cell_length_b     8.12071
_cell_length_c     8.12071
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.05455
_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 0.50000 0.00000 0.40745 1.00000
  Cd2 Cd 0.50000 0.40745 0.00000 1.00000
  Cd3 Cd 0.50000 0.59255 0.59255 1.00000
  Ag1 Ag 0.24903 0.66667 0.33333 1.00000
  Ag2 Ag 0.24903 0.33333 0.66667 1.00000
  Ag3 Ag 0.75097 0.33333 0.66667 1.00000
  Ag4 Ag 0.75097 0.66667 0.33333 1.00000
  Ag5 Ag 0.50000 0.00000 0.78758 1.00000
  Ag6 Ag 0.50000 0.78758 1.00000 1.00000
  Ag7 Ag 0.50000 0.21242 0.21242 1.00000
  Ag8 Ag 0.00000 0.00000 0.21740 1.00000
  Ag9 Ag 0.00000 0.21740 0.00000 1.00000
  Ag10 Ag 0.00000 0.78260 0.78260 1.00000
  Au1 Au 0.00000 0.00000 0.59902 1.00000
  Au2 Au 0.00000 0.59902 1.00000 1.00000
  Au3 Au 0.00000 0.40098 0.40098 1.00000
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