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Al2CdAu9

Alexandria ALEX

Alex-ID: agm101458022 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Al2CdAu9
Alex-ID
agm101458022
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
219.00
ų
Cell a
8.9664
Å
Cell b
8.9664
Å
Cell c
3.1448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdAu9
Al
2.00 · 16.7%
Cd
1.00 · 8.3%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-39.6434
eV
Raw total energy
-39.6434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

AlAu4 CdAu3 Al3Au8

Computed at

2025-05-18 10:21:51

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: agm101458022).

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 agm101458022
data_agm101458022
_cell_length_a     8.96644
_cell_length_b     8.96644
_cell_length_c     3.14475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98105
_cell_volume       218.99790
_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
  Al1 Al 0.33329 0.66671 0.50000 1.00000
  Al2 Al 0.66671 0.33329 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.18308 0.81692 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.18325 0.36645 0.00000 1.00000
  Au5 Au 0.81692 0.18308 0.00000 1.00000
  Au6 Au 0.36645 0.18325 0.00000 1.00000
  Au7 Au 0.81675 0.63355 0.00000 1.00000
  Au8 Au 0.50000 0.00000 0.50000 1.00000
  Au9 Au 0.63355 0.81675 0.00000 1.00000
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