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H6IrRu

Alexandria ALEX

Alex-ID: agm079328093 · Space group: P1 (#1)

Basic Information

Formula
H6IrRu
Alex-ID
agm079328093
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.64
ų
Cell a
4.4081
Å
Cell b
4.4387
Å
Cell c
5.5700
Å
α angle
89.75
°
β angle
113.83
°
γ angle
119.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6IrRu
H
6.00 · 75.0%
Ir
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
0.1722
eV/atom
Corrected total energy
-36.1979
eV
Raw total energy
-36.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

IrRu H2

Computed at

2025-06-26 18:31:23

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: agm079328093).

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 agm079328093
data_agm079328093
_cell_length_a     4.40805
_cell_length_b     4.43868
_cell_length_c     5.56995
_cell_angle_alpha  89.75416
_cell_angle_beta   113.83209
_cell_angle_gamma  119.01477
_cell_volume       84.63731
_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
  H1 H 0.00023 0.28591 0.59612 1.00000
  H2 H 0.24392 0.95298 0.59730 1.00000
  H3 H 0.08604 0.24109 0.16830 1.00000
  H4 H 0.68846 0.73462 0.59676 1.00000
  H5 H 0.70847 0.47031 0.15615 1.00000
  H6 H 0.27850 0.81097 0.15038 1.00000
  Ir1 Ir 0.15792 0.57658 0.36203 1.00000
  Ru1 Ru 0.83648 0.92755 0.37297 1.00000
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