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Cd4AgAu3

Alexandria ALEX

Alex-ID: agm005928792 · Space group: R-3m (#166)

Basic Information

Formula
Cd4AgAu3
Alex-ID
agm005928792
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.84
ų
Cell a
4.7795
Å
Cell b
4.7795
Å
Cell c
8.3465
Å
α angle
73.36
°
β angle
73.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4AgAu3
Au
3.00 · 37.5%
Ag
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.1442
eV/atom
Corrected total energy
-17.5315
eV
Raw total energy
-17.5315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
1.8795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Cd3Au2 CdAg2Au CdAu

Computed at

2023-09-13 17:06:58.749712

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: agm005928792).

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 agm005928792
data_agm005928792
_cell_length_a     4.77951
_cell_length_b     4.77951
_cell_length_c     8.34650
_cell_angle_alpha  73.36240
_cell_angle_beta   73.36231
_cell_angle_gamma  60.00002
_cell_volume       155.83557
_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
  Au1 Au 0.25376 0.25376 0.23872 1.00000
  Au2 Au 0.74624 0.74624 0.76128 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.87350 0.87350 0.37950 1.00000
  Cd2 Cd 0.37643 0.37643 0.87072 1.00000
  Cd3 Cd 0.12650 0.12650 0.62050 1.00000
  Cd4 Cd 0.62357 0.62357 0.12928 1.00000
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