Al(CdAu2)3

Alexandria ALEX

Alex-ID: agm005982452 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Al(CdAu2)3

Alex-ID

agm005982452

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

373.48

Å³

Cell a

4.5109

Cell b

8.5385

Cell c

9.8810

α angle

101.08

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al(CdAu2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0167

eV/atom

Formation energy

-0.1971

eV/atom

Corrected total energy

-56.3025

Raw total energy

-56.3025

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.8189

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_813_spg11

Decomposition

Cd2Au3 AlAu2 CdAu

Computed at

2023-09-07 06:52:15

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: agm005982452).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005982452
data_agm005982452
_cell_length_a     4.51086
_cell_length_b     8.53854
_cell_length_c     9.88098
_cell_angle_alpha  101.08217
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.48116
_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 0.25000 0.94977 0.59981 1.00000
  Al2 Al 0.75000 0.05023 0.40019 1.00000
  Cd1 Cd 0.25000 0.53703 0.39403 1.00000
  Cd2 Cd 0.75000 0.46297 0.60597 1.00000
  Cd3 Cd 0.25000 0.36472 0.78377 1.00000
  Cd4 Cd 0.75000 0.63528 0.21623 1.00000
  Cd5 Cd 0.25000 0.76713 0.00124 1.00000
  Cd6 Cd 0.75000 0.23287 0.99876 1.00000
  Au1 Au 0.25000 0.45710 0.08656 1.00000
  Au2 Au 0.75000 0.54290 0.91344 1.00000
  Au3 Au 0.25000 0.15242 0.16923 1.00000
  Au4 Au 0.75000 0.84758 0.83077 1.00000
  Au5 Au 0.25000 0.67617 0.68539 1.00000
  Au6 Au 0.75000 0.32383 0.31461 1.00000
  Au7 Au 0.25000 0.21678 0.48845 1.00000
  Au8 Au 0.75000 0.78322 0.51155 1.00000
  Au9 Au 0.25000 0.87137 0.32314 1.00000
  Au10 Au 0.75000 0.12863 0.67686 1.00000
  Au11 Au 0.25000 0.05698 0.86394 1.00000
  Au12 Au 0.75000 0.94302 0.13606 1.00000

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