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Cd3AgAu2

Alexandria ALEX

Alex-ID: agm005608304 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3AgAu2
Alex-ID
agm005608304
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.60
ų
Cell a
3.3986
Å
Cell b
4.7583
Å
Cell c
7.5927
Å
α angle
108.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3AgAu2
Cd
3.00 · 50.0%
Ag
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-12.9669
eV
Raw total energy
-12.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Cd3Au2 CdAg3 CdAg2Au

Computed at

2023-08-07 02:31:43.882213

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: agm005608304).

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 agm005608304
data_agm005608304
_cell_length_a     3.39860
_cell_length_b     4.75832
_cell_length_c     7.59273
_cell_angle_alpha  108.26124
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00001
_cell_volume       116.60307
_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 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.82996 0.65991 1.00000
  Cd3 Cd 0.50000 0.17004 0.34009 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.33816 0.67632 1.00000
  Au2 Au 1.00000 0.66184 0.32368 1.00000
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