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Cd6InAu2

Alexandria ALEX

Alex-ID: agm005693682 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd6InAu2
Alex-ID
agm005693682
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.87
ų
Cell a
5.0870
Å
Cell b
6.7102
Å
Cell c
6.7102
Å
α angle
115.42
°
β angle
90.05
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6InAu2
Cd
6.00 · 66.7%
In
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.0386
eV/atom
Corrected total energy
-15.2130
eV
Raw total energy
-15.2130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1823_spg12

Decomposition

Cd4In6Au5 Cd3Au Cd

Computed at

2023-07-06 16:13:06.313665

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: agm005693682).

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 agm005693682
data_agm005693682
_cell_length_a     5.08704
_cell_length_b     6.71022
_cell_length_c     6.71022
_cell_angle_alpha  115.42429
_cell_angle_beta   90.04649
_cell_angle_gamma  90.04648
_cell_volume       206.87070
_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 0.21652 0.83997 0.97866 1.00000
  Cd2 Cd 0.78348 0.52134 0.66003 1.00000
  Cd3 Cd 0.78348 0.16003 0.02134 1.00000
  Cd4 Cd 0.21652 0.47866 0.33997 1.00000
  Cd5 Cd 0.29477 0.35228 0.85228 1.00000
  Cd6 Cd 0.70523 0.64772 0.14772 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.87174 0.62826 1.00000
  Au2 Au 0.50000 0.12826 0.37174 1.00000
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