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In5Au4

Alexandria ALEX

Alex-ID: agm005503003 · Space group: I4/mmm (#139)

Basic Information

Formula
In5Au4
Alex-ID
agm005503003
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.14
ų
Cell a
6.9005
Å
Cell b
6.9005
Å
Cell c
6.9005
Å
α angle
96.78
°
β angle
96.78
°
γ angle
139.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Au4
In
5.00 · 55.6%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-26.9911
eV
Raw total energy
-26.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

InAu In2Au

Computed at

2023-03-19 13:18:20.011678

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: agm005503003).

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 agm005503003
data_agm005503003
_cell_length_a     6.90049
_cell_length_b     6.90049
_cell_length_c     6.90049
_cell_angle_alpha  96.77995
_cell_angle_beta   96.77995
_cell_angle_gamma  139.80809
_cell_volume       199.13859
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.67360 0.32640 0.00000 1.00000
  In3 In 0.32640 0.67360 0.00000 1.00000
  In4 In 0.32640 0.32640 0.65281 1.00000
  In5 In 0.67360 0.67360 0.34719 1.00000
  Au1 Au 0.66065 0.00000 0.66065 1.00000
  Au2 Au 0.33935 0.00000 0.33935 1.00000
  Au3 Au 0.00000 0.33935 0.33935 1.00000
  Au4 Au 0.00000 0.66065 0.66065 1.00000
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