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Y2H6IrRu2

Alexandria ALEX

Alex-ID: agm006571386 · Space group: C2/m (#12)

Basic Information

Formula
Y2H6IrRu2
Alex-ID
agm006571386
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.53
ų
Cell a
5.8370
Å
Cell b
5.8370
Å
Cell c
5.5103
Å
α angle
59.25
°
β angle
59.25
°
γ angle
48.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2H6IrRu2
Y
2.00 · 18.2%
H
6.00 · 54.5%
Ir
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-63.9386
eV
Raw total energy
-63.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Y2H4Ru YH5Ru YH3Ir Ru

Computed at

2024-02-28 21:03:21.477023

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: agm006571386).

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 agm006571386
data_agm006571386
_cell_length_a     5.83701
_cell_length_b     5.83701
_cell_length_c     5.51027
_cell_angle_alpha  59.24609
_cell_angle_beta   59.24609
_cell_angle_gamma  48.57589
_cell_volume       116.53299
_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
  Y1 Y 0.30031 0.30031 0.72469 1.00000
  Y2 Y 0.69969 0.69969 0.27531 1.00000
  H1 H 0.16757 0.16757 0.25433 1.00000
  H2 H 0.85830 0.38909 0.71768 1.00000
  H3 H 0.61091 0.14170 0.28232 1.00000
  H4 H 0.14170 0.61091 0.28232 1.00000
  H5 H 0.38909 0.85830 0.71768 1.00000
  H6 H 0.83243 0.83243 0.74567 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.99482 0.99482 0.28197 1.00000
  Ru2 Ru 0.00518 0.00518 0.71803 1.00000
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