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In2H2Ir2Au

Alexandria ALEX

Alex-ID: agm006973771 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2H2Ir2Au
Alex-ID
agm006973771
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.56
ų
Cell a
3.1284
Å
Cell b
4.6462
Å
Cell c
7.7976
Å
α angle
99.44
°
β angle
101.10
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H2Ir2Au
In
2.00 · 28.6%
H
2.00 · 28.6%
Ir
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-32.7955
eV
Raw total energy
-32.7955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

In6IrAu2 InH3Ir Ir InAu

Computed at

2024-03-05 07:26:35.203442

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: agm006973771).

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 agm006973771
data_agm006973771
_cell_length_a     3.12836
_cell_length_b     4.64615
_cell_length_c     7.79761
_cell_angle_alpha  99.43975
_cell_angle_beta   101.10295
_cell_angle_gamma  109.54498
_cell_volume       101.55909
_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 0.43818 0.65024 0.21951 1.00000
  In2 In 0.56182 0.34976 0.78049 1.00000
  H1 H 0.14790 0.67060 0.62465 1.00000
  H2 H 0.85210 0.32940 0.37535 1.00000
  Ir1 Ir 0.27636 0.16448 0.38858 1.00000
  Ir2 Ir 0.72364 0.83552 0.61142 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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