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In6Au

Alexandria ALEX

Alex-ID: agm089507699 · Space group: Cm (#8)

Basic Information

Formula
In6Au
Alex-ID
agm089507699
Elements
2
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
372.05
ų
Cell a
7.1246
Å
Cell b
7.3775
Å
Cell c
7.1244
Å
α angle
87.20
°
β angle
95.06
°
γ angle
87.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6Au
In
12.00 · 85.7%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.0094
eV/atom
Corrected total energy
-39.9218
eV
Raw total energy
-39.9218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
4.5935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_560_spg1

Decomposition

In2Au In

Computed at

2025-03-27 09:18:13.157825

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: agm089507699).

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 agm089507699
data_agm089507699
_cell_length_a     7.12463
_cell_length_b     7.37745
_cell_length_c     7.12437
_cell_angle_alpha  87.19784
_cell_angle_beta   95.05696
_cell_angle_gamma  87.23973
_cell_volume       372.04649
_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 0.49551 0.57536 0.82238 1.00000
  In2 In 0.53288 0.36962 0.21116 1.00000
  In3 In 0.82239 0.57717 0.49503 1.00000
  In4 In 0.20991 0.36960 0.53257 1.00000
  In5 In 0.67440 0.99172 0.67442 1.00000
  In6 In 0.30819 0.03140 0.30816 1.00000
  In7 In 0.88451 0.13970 0.34743 1.00000
  In8 In 0.11976 0.82746 0.66332 1.00000
  In9 In 0.89335 0.35784 0.89268 1.00000
  In10 In 0.12155 0.62473 0.12172 1.00000
  In11 In 0.66236 0.82744 0.11865 1.00000
  In12 In 0.34772 0.14036 0.88461 1.00000
  Au1 Au 0.00063 0.99105 0.00066 1.00000
  Au2 Au 0.42684 0.67656 0.42723 1.00000
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