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Cd6AgAu5

Alexandria ALEX

Alex-ID: agm003676063 · Space group: C2/m (#12)

Basic Information

Formula
Cd6AgAu5
Alex-ID
agm003676063
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.50
ų
Cell a
9.5597
Å
Cell b
5.3875
Å
Cell c
5.3497
Å
α angle
59.77
°
β angle
85.03
°
γ angle
80.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6AgAu5
Cd
6.00 · 50.0%
Ag
1.00 · 8.3%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.0909
eV/atom
Corrected total energy
-25.8706
eV
Raw total energy
-25.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
3.1567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Cd3Au2 CdAg2Au CdAu

Computed at

2022-04-09 19:35:01.285228

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: agm003676063).

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 agm003676063
data_agm003676063
_cell_length_a     9.55966
_cell_length_b     5.38745
_cell_length_c     5.34975
_cell_angle_alpha  59.76659
_cell_angle_beta   85.02969
_cell_angle_gamma  80.09202
_cell_volume       234.49703
_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 0.75029 0.08328 0.33355 1.00000
  Cd2 Cd 0.24971 0.58317 0.33355 1.00000
  Cd3 Cd 0.25087 0.24980 1.00000 1.00000
  Cd4 Cd 0.74913 0.75020 0.00000 1.00000
  Cd5 Cd 0.75029 0.41683 0.66645 1.00000
  Cd6 Cd 0.24971 0.91672 0.66645 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.16752 0.66497 1.00000
  Au2 Au 1.00000 0.33429 0.33142 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.66571 0.66858 1.00000
  Au5 Au 0.50000 0.83248 0.33503 1.00000
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