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Al2Cd3Au4

Alexandria ALEX

Alex-ID: agm005659409 · Space group: C2/m (#12)

Basic Information

Formula
Al2Cd3Au4
Alex-ID
agm005659409
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.24
ų
Cell a
4.2023
Å
Cell b
5.3297
Å
Cell c
8.8803
Å
α angle
96.84
°
β angle
90.00
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cd3Au4
Al
2.00 · 22.2%
Cd
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-25.1712
eV
Raw total energy
-25.1712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
2.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_339_spg12

Decomposition

Al(Cd4Au3)2 AlAu2 AlAu

Computed at

2023-06-26 16:42:11.181928

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: agm005659409).

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 agm005659409
data_agm005659409
_cell_length_a     4.20230
_cell_length_b     5.32966
_cell_length_c     8.88028
_cell_angle_alpha  96.84040
_cell_angle_beta   90.00001
_cell_angle_gamma  113.21841
_cell_volume       181.24021
_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 0.36306 0.72612 0.19117 1.00000
  Al2 Al 0.63694 0.27388 0.80883 1.00000
  Cd1 Cd 0.36975 0.73950 0.58846 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.63025 0.26050 0.41154 1.00000
  Au1 Au 0.69606 0.39212 0.10377 1.00000
  Au2 Au 0.08743 0.17486 0.63913 1.00000
  Au3 Au 0.91257 0.82514 0.36087 1.00000
  Au4 Au 0.30394 0.60788 0.89623 1.00000
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