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AlCu2Au9

Alexandria ALEX

Alex-ID: agm101214528 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AlCu2Au9
Alex-ID
agm101214528
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.24
ų
Cell a
9.0187
Å
Cell b
9.0187
Å
Cell c
2.8747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu2Au9
Al
1.00 · 8.3%
Cu
2.00 · 16.7%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-41.4084
eV
Raw total energy
-41.4084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
3.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Cu2Au5 AlCuAu4 CuAu6

Computed at

2025-05-18 10:47:11

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: agm101214528).

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 agm101214528
data_agm101214528
_cell_length_a     9.01866
_cell_length_b     9.01866
_cell_length_c     2.87468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.95286
_cell_volume       210.23627
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.32147 0.67853 0.00000 1.00000
  Cu2 Cu 0.67853 0.32147 0.00000 1.00000
  Au1 Au 0.15135 0.84865 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.18980 0.37233 0.50000 1.00000
  Au5 Au 0.84865 0.15135 0.50000 1.00000
  Au6 Au 0.37233 0.18980 0.50000 1.00000
  Au7 Au 0.81020 0.62767 0.50000 1.00000
  Au8 Au 0.50000 0.00000 0.00000 1.00000
  Au9 Au 0.62767 0.81020 0.50000 1.00000
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