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Cd2Ag2Au3

Alexandria ALEX

Alex-ID: agm010065147 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd2Ag2Au3
Alex-ID
agm010065147
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.78
ų
Cell a
5.0976
Å
Cell b
5.0976
Å
Cell c
6.7293
Å
α angle
82.79
°
β angle
82.79
°
γ angle
49.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag2Au3
Cd
2.00 · 28.6%
Ag
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.1203
eV/atom
Corrected total energy
-18.2236
eV
Raw total energy
-18.2236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1693_spg12

Decomposition

CdAgAu2 CdAg2Au CdAu

Computed at

2024-05-01 10:37:00.863253

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: agm010065147).

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 agm010065147
data_agm010065147
_cell_length_a     5.09764
_cell_length_b     5.09764
_cell_length_c     6.72934
_cell_angle_alpha  82.79050
_cell_angle_beta   82.79050
_cell_angle_gamma  49.03205
_cell_volume       130.77666
_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 0.92557 0.92557 0.21921 1.00000
  Cd2 Cd 0.07443 0.07443 0.78079 1.00000
  Ag1 Ag 0.78657 0.78657 0.64259 1.00000
  Ag2 Ag 0.21343 0.21343 0.35741 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.64232 0.64232 0.07449 1.00000
  Au3 Au 0.35768 0.35768 0.92551 1.00000
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