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Cd5(AgAu6)2

Alexandria ALEX

Alex-ID: agm005643398 · Space group: C2/m (#12)

Basic Information

Formula
Cd5(AgAu6)2
Alex-ID
agm005643398
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.87
ų
Cell a
6.9773
Å
Cell b
7.6703
Å
Cell c
7.8876
Å
α angle
119.09
°
β angle
90.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(AgAu6)2
Cd
5.00 · 26.3%
Ag
2.00 · 10.5%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0859
eV/atom
Corrected total energy
-51.2804
eV
Raw total energy
-51.2804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
7.1784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

CdAgAu2 Cd2Au3 CdAu3

Computed at

2023-06-23 02:19:30.839833

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: agm005643398).

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 agm005643398
data_agm005643398
_cell_length_a     6.97735
_cell_length_b     7.67026
_cell_length_c     7.88759
_cell_angle_alpha  119.09267
_cell_angle_beta   90.14727
_cell_angle_gamma  90.00001
_cell_volume       368.86876
_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 0.57434 0.24035 0.48070 1.00000
  Cd2 Cd 0.01809 0.31074 0.62148 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.98191 0.68926 0.37852 1.00000
  Cd5 Cd 0.42566 0.75965 0.51930 1.00000
  Ag1 Ag 0.00000 0.69821 1.00000 1.00000
  Ag2 Ag 1.00000 0.30179 0.00000 1.00000
  Au1 Au 0.10309 0.89382 0.78763 1.00000
  Au2 Au 0.75798 0.02398 0.67661 1.00000
  Au3 Au 0.75798 0.65263 0.67661 1.00000
  Au4 Au 0.34691 0.17717 0.76315 1.00000
  Au5 Au 0.34691 0.58599 0.76315 1.00000
  Au6 Au 0.67580 0.44282 0.88563 1.00000
  Au7 Au 0.32420 0.55718 0.11437 1.00000
  Au8 Au 0.65309 0.82283 0.23685 1.00000
  Au9 Au 0.65309 0.41401 0.23685 1.00000
  Au10 Au 0.24202 0.97602 0.32339 1.00000
  Au11 Au 0.24202 0.34737 0.32339 1.00000
  Au12 Au 0.89691 0.10618 0.21237 1.00000
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