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Cd3Ag7Au

Alexandria ALEX

Alex-ID: agm005993491 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cd3Ag7Au
Alex-ID
agm005993491
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
423.88
ų
Cell a
3.1159
Å
Cell b
11.7549
Å
Cell c
11.6759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ag7Au
Cd
6.00 · 27.3%
Ag
14.00 · 63.6%
Au
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-51.7563
eV
Raw total energy
-51.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.6015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_166_spg63

Decomposition

Cd3Au2 CdAg3 CdAg2Au

Computed at

2023-08-11 12:18:43.481281

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: agm005993491).

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 agm005993491
data_agm005993491
_cell_length_a     3.11590
_cell_length_b     11.75486
_cell_length_c     11.67587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.61621
_cell_volume       423.87933
_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 0.08651 0.17303 0.47322 1.00000
  Cd2 Cd 0.91349 0.82697 0.52678 1.00000
  Cd3 Cd 0.24885 0.49771 0.75000 1.00000
  Cd4 Cd 0.75115 0.50229 0.25000 1.00000
  Cd5 Cd 0.08651 0.17303 0.02678 1.00000
  Cd6 Cd 0.91349 0.82697 0.97322 1.00000
  Ag1 Ag 0.38138 0.76276 0.75000 1.00000
  Ag2 Ag 0.61862 0.23724 0.25000 1.00000
  Ag3 Ag 0.49746 0.99492 0.37302 1.00000
  Ag4 Ag 0.50254 0.00508 0.62698 1.00000
  Ag5 Ag 0.50254 0.00508 0.87302 1.00000
  Ag6 Ag 0.49746 0.99492 0.12698 1.00000
  Ag7 Ag 0.33499 0.66998 0.38016 1.00000
  Ag8 Ag 0.66501 0.33002 0.61984 1.00000
  Ag9 Ag 0.20685 0.41370 0.43213 1.00000
  Ag10 Ag 0.79315 0.58630 0.56787 1.00000
  Ag11 Ag 0.79315 0.58630 0.93213 1.00000
  Ag12 Ag 0.20685 0.41370 0.06787 1.00000
  Ag13 Ag 0.33499 0.66998 0.11984 1.00000
  Ag14 Ag 0.66501 0.33002 0.88016 1.00000
  Au1 Au 0.91529 0.83059 0.25000 1.00000
  Au2 Au 0.08471 0.16941 0.75000 1.00000
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