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Cd7Au5

Alexandria ALEX

Alex-ID: agm003293175 · Space group: C2/m (#12)

Basic Information

Formula
Cd7Au5
Alex-ID
agm003293175
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.34
ų
Cell a
4.7131
Å
Cell b
5.1214
Å
Cell c
11.9265
Å
α angle
99.28
°
β angle
90.00
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7Au5
Cd
7.00 · 58.3%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-24.2350
eV
Raw total energy
-24.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_99_spg12

Decomposition

Cd3Au2 CdAu

Computed at

2022-01-17 04:25:09.637726

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: agm003293175).

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 agm003293175
data_agm003293175
_cell_length_a     4.71310
_cell_length_b     5.12138
_cell_length_c     11.92648
_cell_angle_alpha  99.27964
_cell_angle_beta   90.00000
_cell_angle_gamma  117.39610
_cell_volume       251.33941
_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 0.32742 0.65484 0.69137 1.00000
  Cd2 Cd 0.67258 0.34516 0.30863 1.00000
  Cd3 Cd 0.96863 0.93726 0.23777 1.00000
  Cd4 Cd 0.03137 0.06274 0.76223 1.00000
  Cd5 Cd 0.67405 0.34810 0.04811 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.32595 0.65190 0.95189 1.00000
  Au1 Au 0.16124 0.32248 0.45623 1.00000
  Au2 Au 0.83876 0.67752 0.54377 1.00000
  Au3 Au 0.28193 0.56386 0.19755 1.00000
  Au4 Au 0.71807 0.43614 0.80245 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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