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InH5Ru

Alexandria ALEX

Alex-ID: agm005779280 · Space group: C2/c (#15)

Basic Information

Formula
InH5Ru
Alex-ID
agm005779280
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
122.01
ų
Cell a
4.6430
Å
Cell b
4.6430
Å
Cell c
6.5247
Å
α angle
72.56
°
β angle
72.56
°
γ angle
100.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH5Ru
In
2.00 · 14.3%
H
10.00 · 71.4%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-56.5661
eV
Raw total energy
-56.5661
eV

Electronic Structure

Indirect band gap
1.0479
eV
Direct band gap
1.0485
eV
DOS at Fermi level
-0.0198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_609_spg15

Decomposition

InH5Ru

Computed at

2023-07-10 00:59:29.358728

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: agm005779280).

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 agm005779280
data_agm005779280
_cell_length_a     4.64303
_cell_length_b     4.64303
_cell_length_c     6.52471
_cell_angle_alpha  72.56351
_cell_angle_beta   72.56350
_cell_angle_gamma  100.71491
_cell_volume       122.01334
_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 0.06757 0.43243 0.25000 1.00000
  In2 In 0.93243 0.56757 0.75000 1.00000
  H1 H 0.24776 0.15483 0.11042 1.00000
  H2 H 0.32668 0.79053 0.46289 1.00000
  H3 H 0.65483 0.74776 0.61042 1.00000
  H4 H 0.64584 0.85416 0.25000 1.00000
  H5 H 0.70947 0.17332 0.03711 1.00000
  H6 H 0.29053 0.82668 0.96289 1.00000
  H7 H 0.35416 0.14584 0.75000 1.00000
  H8 H 0.34517 0.25224 0.38958 1.00000
  H9 H 0.67332 0.20947 0.53711 1.00000
  H10 H 0.75224 0.84517 0.88958 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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