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AlAu3

Alexandria ALEX

Alex-ID: agm008158335 · Space group: Imma (#74)

Basic Information

Formula
AlAu3
Alex-ID
agm008158335
Elements
2
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
138.86
ų
Cell a
9.2389
Å
Cell b
9.2389
Å
Cell c
9.2389
Å
α angle
157.91
°
β angle
152.05
°
γ angle
35.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAu3
Al
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.1987
eV/atom
Corrected total energy
-28.7451
eV
Raw total energy
-28.7451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0708
eV
DOS at Fermi level
1.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1241_spg12

Decomposition

Al3Au8 AlAu4

Computed at

2024-05-09 09:52:59.156751

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: agm008158335).

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 agm008158335
data_agm008158335
_cell_length_a     9.23889
_cell_length_b     9.23889
_cell_length_c     9.23889
_cell_angle_alpha  157.90928
_cell_angle_beta   152.04654
_cell_angle_gamma  35.91205
_cell_volume       138.85599
_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 0.81978 0.06978 0.75000 1.00000
  Al2 Al 0.18022 0.93022 0.25000 1.00000
  Au1 Au 0.56755 0.81755 0.75000 1.00000
  Au2 Au 0.93191 0.68191 0.25000 1.00000
  Au3 Au 0.29968 0.54968 0.75000 1.00000
  Au4 Au 0.70032 0.45032 0.25000 1.00000
  Au5 Au 0.06809 0.31809 0.75000 1.00000
  Au6 Au 0.43245 0.18245 0.25000 1.00000
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