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CdAu5

Alexandria ALEX

Alex-ID: agm038919084 · Space group: P2/m (#10)

Basic Information

Formula
CdAu5
Alex-ID
agm038919084
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
221.47
ų
Cell a
5.0682
Å
Cell b
6.0356
Å
Cell c
7.2491
Å
α angle
90.00
°
β angle
92.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAu5
Cd
2.00 · 16.7%
Au
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.0736
eV/atom
Corrected total energy
-35.5040
eV
Raw total energy
-35.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.9739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1810_spg10

Decomposition

CdAu3 Au

Computed at

2025-04-13 13:51:19

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: agm038919084).

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 agm038919084
data_agm038919084
_cell_length_a     5.06816
_cell_length_b     6.03564
_cell_length_c     7.24907
_cell_angle_alpha  90.00000
_cell_angle_beta   92.86787
_cell_angle_gamma  90.00000
_cell_volume       221.46845
_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 0.67388 0.50000 0.32868 1.00000
  Cd2 Cd 0.32612 0.50000 0.67132 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.67269 0.00000 0.33532 1.00000
  Au4 Au 0.32731 0.00000 0.66468 1.00000
  Au5 Au 0.17256 0.25022 0.33293 1.00000
  Au6 Au 0.50000 0.75286 0.00000 1.00000
  Au7 Au 0.82744 0.74978 0.66707 1.00000
  Au8 Au 0.17256 0.74978 0.33293 1.00000
  Au9 Au 0.82744 0.25022 0.66707 1.00000
  Au10 Au 0.50000 0.24714 0.00000 1.00000
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