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Al3NiAu

Alexandria ALEX

Alex-ID: agm005809939 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Al3NiAu
Alex-ID
agm005809939
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
324.81
ų
Cell a
5.2753
Å
Cell b
7.2859
Å
Cell c
8.4508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3NiAu
Al
12.00 · 60.0%
Ni
4.00 · 20.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-87.2724
eV
Raw total energy
-87.2723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.7784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3505_spg62

Decomposition

AlNi Al2Au

Computed at

2023-07-02 18:23:34.526143

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: agm005809939).

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 agm005809939
data_agm005809939
_cell_length_a     5.27532
_cell_length_b     7.28589
_cell_length_c     8.45085
_cell_angle_alpha  89.99756
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.81166
_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 0.88966 0.18220 0.99909 1.00000
  Al2 Al 0.38963 0.31781 0.49908 1.00000
  Al3 Al 0.38966 0.31780 0.00091 1.00000
  Al4 Al 0.11037 0.81781 0.49908 1.00000
  Al5 Al 0.11034 0.81780 0.00091 1.00000
  Al6 Al 0.61037 0.68219 0.50092 1.00000
  Al7 Al 0.61034 0.68220 0.99909 1.00000
  Al8 Al 0.88963 0.18219 0.50092 1.00000
  Al9 Al 0.68782 0.96187 0.25000 1.00000
  Al10 Al 0.18782 0.53813 0.75000 1.00000
  Al11 Al 0.31218 0.03813 0.75000 1.00000
  Al12 Al 0.81218 0.46187 0.25000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.32830 0.54089 0.25000 1.00000
  Au2 Au 0.82830 0.95911 0.75000 1.00000
  Au3 Au 0.67170 0.45911 0.75000 1.00000
  Au4 Au 0.17170 0.04089 0.25000 1.00000
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