Navigation

HEAS Data Platform · Materials Science Database

Cd3Ag2Au

Alexandria ALEX

Alex-ID: agm034222726 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3Ag2Au
Alex-ID
agm034222726
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
233.45
ų
Cell a
7.1981
Å
Cell b
7.1981
Å
Cell c
7.4871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ag2Au
Cd
6.00 · 50.0%
Ag
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-24.6946
eV
Raw total energy
-24.6946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
2.3353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Cd3Ag2Au

Computed at

2025-04-14 22:43:22

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: agm034222726).

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 agm034222726
data_agm034222726
_cell_length_a     7.19805
_cell_length_b     7.19805
_cell_length_c     7.48711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.00119
_cell_volume       233.45088
_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 0.33155 0.66845 0.75483 1.00000
  Cd2 Cd 0.00000 0.00000 0.25641 1.00000
  Cd3 Cd 0.66845 0.33155 0.24517 1.00000
  Cd4 Cd 0.33155 0.66845 0.24517 1.00000
  Cd5 Cd 0.66845 0.33155 0.75483 1.00000
  Cd6 Cd 0.00000 0.00000 0.74359 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83128 0.16872 0.50000 1.00000
  Ag4 Ag 0.16872 0.83128 0.50000 1.00000
  Au1 Au 0.84076 0.15924 0.00000 1.00000
  Au2 Au 0.15924 0.84076 0.00000 1.00000
Get direct link