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InH4Ru

Alexandria ALEX

Alex-ID: agm007472834 · Space group: P1 (#1)

Basic Information

Formula
InH4Ru
Alex-ID
agm007472834
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.22
ų
Cell a
5.2002
Å
Cell b
4.6952
Å
Cell c
5.4121
Å
α angle
87.34
°
β angle
88.23
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH4Ru
In
2.00 · 16.7%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-50.3736
eV
Raw total energy
-50.3736
eV

Electronic Structure

Indirect band gap
0.0453
eV
Direct band gap
0.6834
eV
DOS at Fermi level
0.6444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4941_spg1

Decomposition

InH2Ru InH5Ru

Computed at

2025-05-29 17:18:58

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: agm007472834).

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 agm007472834
data_agm007472834
_cell_length_a     5.20022
_cell_length_b     4.69523
_cell_length_c     5.41209
_cell_angle_alpha  87.34200
_cell_angle_beta   88.23052
_cell_angle_gamma  59.91722
_cell_volume       114.21611
_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 0.19583 0.28631 0.38097 1.00000
  In2 In 0.92265 0.07020 0.92610 1.00000
  H1 H 0.75095 0.36320 0.34515 1.00000
  H2 H 0.49792 0.58424 0.82790 1.00000
  H3 H 0.10062 0.70058 0.66058 1.00000
  H4 H 0.35280 0.56958 0.13636 1.00000
  H5 H 0.48783 0.96726 0.87957 1.00000
  H6 H 0.78613 0.84449 0.31206 1.00000
  H7 H 0.52587 0.26608 0.62897 1.00000
  H8 H 0.43722 0.77384 0.39335 1.00000
  Ru1 Ru 0.29578 0.39737 0.86297 1.00000
  Ru2 Ru 0.64639 0.67687 0.14601 1.00000
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