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AlZnCu2Au

Alexandria ALEX

Alex-ID: agm005010449 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AlZnCu2Au
Alex-ID
agm005010449
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
155.29
ų
Cell a
3.5864
Å
Cell b
6.5003
Å
Cell c
6.8852
Å
α angle
104.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnCu2Au
Al
2.00 · 20.0%
Zn
2.00 · 20.0%
Cu
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.1118
eV/atom
Corrected total energy
-34.3600
eV
Raw total energy
-34.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0979
eV
DOS at Fermi level
3.4716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1562_spg11

Decomposition

AlZnAu2 Zn2Au AlCu3

Computed at

2022-07-03 22:02:08.671814

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: agm005010449).

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 agm005010449
data_agm005010449
_cell_length_a     3.58644
_cell_length_b     6.50033
_cell_length_c     6.88519
_cell_angle_alpha  104.65610
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.29200
_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 0.79842 0.90239 1.00000
  Al2 Al 0.75000 0.20158 0.09761 1.00000
  Zn1 Zn 0.25000 0.82454 0.49224 1.00000
  Zn2 Zn 0.75000 0.17546 0.50776 1.00000
  Cu1 Cu 0.75000 0.52452 0.39018 1.00000
  Cu2 Cu 0.25000 0.47548 0.60982 1.00000
  Cu3 Cu 0.75000 0.49516 0.86391 1.00000
  Cu4 Cu 0.25000 0.50484 0.13609 1.00000
  Au1 Au 0.25000 0.15594 0.80821 1.00000
  Au2 Au 0.75000 0.84406 0.19179 1.00000
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