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In2H5Ru2

Alexandria ALEX

Alex-ID: agm007129263 · Space group: P1 (#1)

Basic Information

Formula
In2H5Ru2
Alex-ID
agm007129263
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.75
ų
Cell a
2.9378
Å
Cell b
6.7368
Å
Cell c
11.7372
Å
α angle
90.92
°
β angle
82.82
°
γ angle
77.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H5Ru2
In
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
0.0441
eV/atom
Corrected total energy
-79.7863
eV
Raw total energy
-79.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.6250
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_1757_spg1

Decomposition

InH2Ru InH5Ru

Computed at

2024-03-10 18:02:05.939282

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: agm007129263).

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 agm007129263
data_agm007129263
_cell_length_a     2.93776
_cell_length_b     6.73684
_cell_length_c     11.73719
_cell_angle_alpha  90.91741
_cell_angle_beta   82.81547
_cell_angle_gamma  77.45787
_cell_volume       224.74582
_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 0.03378 0.01102 0.01925 1.00000
  In2 In 0.03449 0.51114 0.51925 1.00000
  In3 In 0.05766 0.22564 0.75711 1.00000
  In4 In 0.05790 0.72578 0.25702 1.00000
  H1 H 0.28025 0.28339 0.23403 1.00000
  H2 H 0.27744 0.22755 0.28958 1.00000
  H3 H 0.36110 0.72831 0.78985 1.00000
  H4 H 0.35701 0.78322 0.73401 1.00000
  H5 H 0.82158 0.38773 0.06263 1.00000
  H6 H 0.24610 0.63215 0.97422 1.00000
  H7 H 0.82425 0.88779 0.56249 1.00000
  H8 H 0.24661 0.13228 0.47432 1.00000
  H9 H 0.87210 0.96115 0.39315 1.00000
  H10 H 0.87258 0.46077 0.89318 1.00000
  Ru1 Ru 0.39596 0.84904 0.45709 1.00000
  Ru2 Ru 0.68218 0.17213 0.56284 1.00000
  Ru3 Ru 0.39698 0.34891 0.95719 1.00000
  Ru4 Ru 0.68201 0.67200 0.06278 1.00000
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