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AlNiAu

Alexandria ALEX

Alex-ID: agm014134306 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AlNiAu
Alex-ID
agm014134306
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
88.92
ų
Cell a
7.5742
Å
Cell b
7.5742
Å
Cell c
3.9854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNiAu
Al
2.00 · 33.3%
Ni
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-27.9015
eV
Raw total energy
-27.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
3.1130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

AlNi AlAu4 Al3Ni5

Computed at

2025-04-14 23:30:22

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: agm014134306).

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 agm014134306
data_agm014134306
_cell_length_a     7.57417
_cell_length_b     7.57417
_cell_length_c     3.98543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.11170
_cell_volume       88.92493
_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 0.58050 0.41950 0.75000 1.00000
  Al2 Al 0.41950 0.58050 0.25000 1.00000
  Ni1 Ni 0.05278 0.94722 0.25000 1.00000
  Ni2 Ni 0.94722 0.05278 0.75000 1.00000
  Au1 Au 0.70113 0.29887 0.25000 1.00000
  Au2 Au 0.29887 0.70113 0.75000 1.00000
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