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Al2CuAu6

Alexandria ALEX

Alex-ID: agm005644018 · Space group: Fmmm (#69)

Basic Information

Formula
Al2CuAu6
Alex-ID
agm005644018
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
150.82
ų
Cell a
4.1966
Å
Cell b
6.1461
Å
Cell c
6.5655
Å
α angle
83.74
°
β angle
71.36
°
γ angle
70.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuAu6
Al
2.00 · 22.2%
Cu
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-33.3057
eV
Raw total energy
-33.3057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

AlCuAu4 Al2CuAu4 Al3Au8

Computed at

2023-07-06 10:07:32.799708

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: agm005644018).

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 agm005644018
data_agm005644018
_cell_length_a     4.19661
_cell_length_b     6.14607
_cell_length_c     6.56553
_cell_angle_alpha  83.73530
_cell_angle_beta   71.36163
_cell_angle_gamma  70.03747
_cell_volume       150.82019
_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 0.34482 0.49999 0.81037 1.00000
  Al2 Al 0.65518 0.50001 0.18963 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.97843 0.20374 0.83940 1.00000
  Au2 Au 0.31786 0.20371 0.16057 1.00000
  Au3 Au 0.68214 0.79629 0.83943 1.00000
  Au4 Au 0.34124 0.81750 0.50002 1.00000
  Au5 Au 0.65876 0.18250 0.49998 1.00000
  Au6 Au 0.02157 0.79626 0.16060 1.00000
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