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CdAgAu3

Alexandria ALEX

Alex-ID: agm013203463 · Space group: C2/c (#15)

Basic Information

Formula
CdAgAu3
Alex-ID
agm013203463
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.58
ų
Cell a
7.9406
Å
Cell b
7.9406
Å
Cell c
5.0586
Å
α angle
84.35
°
β angle
95.65
°
γ angle
37.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAgAu3
Cd
2.00 · 20.0%
Ag
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.1069
eV/atom
Corrected total energy
-28.2830
eV
Raw total energy
-28.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
2.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4959_spg2

Decomposition

CdAgAu2 CdAu3 AgAu6

Computed at

2025-02-26 15:53:07

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: agm013203463).

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 agm013203463
data_agm013203463
_cell_length_a     7.94064
_cell_length_b     7.94064
_cell_length_c     5.05863
_cell_angle_alpha  84.35412
_cell_angle_beta   95.64588
_cell_angle_gamma  37.44094
_cell_volume       184.57871
_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 0.35067 0.35067 0.75000 1.00000
  Cd2 Cd 0.64933 0.64933 0.25000 1.00000
  Ag1 Ag 0.85149 0.85149 0.25000 1.00000
  Ag2 Ag 0.14851 0.14851 0.75000 1.00000
  Au1 Au 0.55085 0.55085 0.75000 1.00000
  Au2 Au 0.75014 0.75014 0.75000 1.00000
  Au3 Au 0.05014 0.05014 0.25000 1.00000
  Au4 Au 0.94986 0.94986 0.75000 1.00000
  Au5 Au 0.44915 0.44915 0.25000 1.00000
  Au6 Au 0.24986 0.24986 0.25000 1.00000
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