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Cd2AgAu3

Alexandria ALEX

Alex-ID: agm017459324 · Space group: C2/m (#12)

Basic Information

Formula
Cd2AgAu3
Alex-ID
agm017459324
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.06
ų
Cell a
5.0315
Å
Cell b
5.0315
Å
Cell c
11.8162
Å
α angle
76.49
°
β angle
103.51
°
γ angle
128.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2AgAu3
Cd
4.00 · 33.3%
Ag
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-30.7699
eV
Raw total energy
-30.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
2.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4886_spg2

Decomposition

CdAgAu2 CdAu

Computed at

2025-02-26 15:53:30

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: agm017459324).

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 agm017459324
data_agm017459324
_cell_length_a     5.03148
_cell_length_b     5.03148
_cell_length_c     11.81622
_cell_angle_alpha  76.48607
_cell_angle_beta   103.51393
_cell_angle_gamma  128.50864
_cell_volume       226.06391
_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 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.32494 0.67506 0.82685 1.00000
  Cd3 Cd 0.67506 0.32494 0.17315 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33858 0.66142 0.33459 1.00000
  Ag2 Ag 0.66142 0.33858 0.66541 1.00000
  Au1 Au 0.33091 0.66909 0.58137 1.00000
  Au2 Au 0.66332 0.33668 0.91607 1.00000
  Au3 Au 0.00627 0.99373 0.25175 1.00000
  Au4 Au 0.99373 0.00627 0.74825 1.00000
  Au5 Au 0.33668 0.66332 0.08393 1.00000
  Au6 Au 0.66909 0.33091 0.41863 1.00000
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