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CdAu5

Alexandria ALEX

Alex-ID: agm008220186 · Space group: C2/m (#12)

Basic Information

Formula
CdAu5
Alex-ID
agm008220186
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.54
ų
Cell a
5.1740
Å
Cell b
5.1740
Å
Cell c
5.0975
Å
α angle
81.16
°
β angle
81.16
°
γ angle
121.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAu5
Cd
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.0770
eV/atom
Corrected total energy
-17.7726
eV
Raw total energy
-17.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_156_spg65

Decomposition

CdAu3 Au

Computed at

2024-05-11 00:30:28.530671

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: agm008220186).

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 agm008220186
data_agm008220186
_cell_length_a     5.17398
_cell_length_b     5.17398
_cell_length_c     5.09755
_cell_angle_alpha  81.16048
_cell_angle_beta   81.16048
_cell_angle_gamma  121.43705
_cell_volume       110.53515
_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 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.66694 0.33306 0.00000 1.00000
  Au3 Au 0.33306 0.66694 0.00000 1.00000
  Au4 Au 0.16616 0.83384 0.50000 1.00000
  Au5 Au 0.83384 0.16616 0.50000 1.00000
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