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InSn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007472880 · Space group: P-1 (#2)

Basic Information

Formula
InSn(H4Ru)2
Alex-ID
agm007472880
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.37
ų
Cell a
4.4614
Å
Cell b
4.6382
Å
Cell c
6.4252
Å
α angle
106.15
°
β angle
91.04
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSn(H4Ru)2
In
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-51.3234
eV
Raw total energy
-51.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_488_spg2

Decomposition

InH5Ru SnH2Ru H2

Computed at

2025-05-28 04:12:03

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: agm007472880).

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 agm007472880
data_agm007472880
_cell_length_a     4.46145
_cell_length_b     4.63819
_cell_length_c     6.42524
_cell_angle_alpha  106.14591
_cell_angle_beta   91.03703
_cell_angle_gamma  75.36462
_cell_volume       123.37490
_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 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50860 0.64939 0.37044 1.00000
  H2 H 0.58511 0.55776 0.88651 1.00000
  H3 H 0.49140 0.35061 0.62956 1.00000
  H4 H 0.41489 0.44224 0.11349 1.00000
  H5 H 0.14347 0.11287 0.66168 1.00000
  H6 H 0.85653 0.88713 0.33832 1.00000
  H7 H 0.55800 0.05236 0.77809 1.00000
  H8 H 0.44200 0.94764 0.22191 1.00000
  Ru1 Ru 0.28106 0.37359 0.83922 1.00000
  Ru2 Ru 0.71894 0.62641 0.16078 1.00000
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