Navigation

HEAS Data Platform · Materials Science Database

In8IrAu6

Alexandria ALEX

Alex-ID: agm072319085 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
In8IrAu6
Alex-ID
agm072319085
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
341.43
ų
Cell a
6.9893
Å
Cell b
6.9893
Å
Cell c
6.9893
Å
α angle
89.90
°
β angle
89.90
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8IrAu6
In
8.00 · 53.3%
Ir
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-53.0429
eV
Raw total energy
-53.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

In6IrAu2 Ir InAu

Computed at

2024-10-06 13:18:56.567855

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: agm072319085).

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 agm072319085
data_agm072319085
_cell_length_a     6.98929
_cell_length_b     6.98929
_cell_length_c     6.98929
_cell_angle_alpha  89.90406
_cell_angle_beta   89.90406
_cell_angle_gamma  89.90406
_cell_volume       341.42636
_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 0.77834 0.77834 0.77834 1.00000
  In2 In 0.22166 0.22166 0.22166 1.00000
  In3 In 0.22190 0.68981 0.88431 1.00000
  In4 In 0.68981 0.88431 0.22190 1.00000
  In5 In 0.88431 0.22190 0.68981 1.00000
  In6 In 0.77810 0.31019 0.11569 1.00000
  In7 In 0.31019 0.11569 0.77810 1.00000
  In8 In 0.11569 0.77810 0.31019 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80394 0.55019 0.44345 1.00000
  Au2 Au 0.55019 0.44345 0.80394 1.00000
  Au3 Au 0.44345 0.80394 0.55019 1.00000
  Au4 Au 0.19606 0.44981 0.55655 1.00000
  Au5 Au 0.44981 0.55655 0.19606 1.00000
  Au6 Au 0.55655 0.19606 0.44981 1.00000
Get direct link