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Al3(InAu4)2

Alexandria ALEX

Alex-ID: agm005642813 · Space group: Cmmm (#65)

Basic Information

Formula
Al3(InAu4)2
Alex-ID
agm005642813
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.07
ų
Cell a
4.4603
Å
Cell b
8.1063
Å
Cell c
8.2313
Å
α angle
119.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3(InAu4)2
Al
3.00 · 23.1%
In
2.00 · 15.4%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-45.8239
eV
Raw total energy
-45.8239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

InAu AlAu2

Computed at

2023-06-15 13:28:09.735155

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: agm005642813).

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 agm005642813
data_agm005642813
_cell_length_a     4.46034
_cell_length_b     8.10631
_cell_length_c     8.23125
_cell_angle_alpha  119.48434
_cell_angle_beta   89.99982
_cell_angle_gamma  90.00000
_cell_volume       259.07207
_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 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.27869 0.99997 1.00000
  Al3 Al 0.00000 0.72131 0.00003 1.00000
  In1 In 0.49999 0.23910 0.47821 1.00000
  In2 In 0.50001 0.76090 0.52179 1.00000
  Au1 Au 0.00000 0.63363 0.26718 1.00000
  Au2 Au 1.00000 0.36637 0.73282 1.00000
  Au3 Au 1.00000 0.10993 0.21985 1.00000
  Au4 Au 0.00000 0.89007 0.78015 1.00000
  Au5 Au 0.50000 0.62365 0.79180 1.00000
  Au6 Au 0.50000 0.16815 0.79179 1.00000
  Au7 Au 0.50000 0.83185 0.20821 1.00000
  Au8 Au 0.50000 0.37635 0.20820 1.00000
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