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In2HIr6Ru

Alexandria ALEX

Alex-ID: agm007661807 · Space group: C2 (#5)

Basic Information

Formula
In2HIr6Ru
Alex-ID
agm007661807
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
153.70
ų
Cell a
5.2443
Å
Cell b
5.2443
Å
Cell c
7.6599
Å
α angle
61.99
°
β angle
61.99
°
γ angle
60.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2HIr6Ru
In
2.00 · 20.0%
H
1.00 · 10.0%
Ir
6.00 · 60.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
0.2225
eV/atom
Corrected total energy
-68.9960
eV
Raw total energy
-68.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

In2Ir Ir4Ru Ir7Ru InH3Ir

Computed at

2024-06-24 12:01:54.330818

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: agm007661807).

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 agm007661807
data_agm007661807
_cell_length_a     5.24428
_cell_length_b     5.24428
_cell_length_c     7.65987
_cell_angle_alpha  61.98682
_cell_angle_beta   61.98682
_cell_angle_gamma  60.34924
_cell_volume       153.70374
_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 0.20059 0.23753 0.41060 1.00000
  In2 In 0.76247 0.79941 0.58940 1.00000
  H1 H 0.23980 0.76020 0.00000 1.00000
  Ir1 Ir 0.28415 0.89878 0.19298 1.00000
  Ir2 Ir 0.83396 0.81493 0.18179 1.00000
  Ir3 Ir 0.75346 0.39227 0.12397 1.00000
  Ir4 Ir 0.10122 0.71585 0.80702 1.00000
  Ir5 Ir 0.18507 0.16604 0.81821 1.00000
  Ir6 Ir 0.60773 0.24654 0.87603 1.00000
  Ru1 Ru 0.53190 0.46810 0.50000 1.00000
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