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SnH8Ru2Rh

Alexandria ALEX

Alex-ID: agm007472371 · Space group: C2/m (#12)

Basic Information

Formula
SnH8Ru2Rh
Alex-ID
agm007472371
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.60
ų
Cell a
5.1338
Å
Cell b
5.1338
Å
Cell c
8.8501
Å
α angle
53.86
°
β angle
53.86
°
γ angle
34.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH8Ru2Rh
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-54.6823
eV
Raw total energy
-54.6823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1275_spg12

Decomposition

H8Ru3 SnH2Ru Sn2(H2Rh)3 H2

Computed at

2024-03-05 23:47:55.356717

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: agm007472371).

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 agm007472371
data_agm007472371
_cell_length_a     5.13384
_cell_length_b     5.13384
_cell_length_c     8.85006
_cell_angle_alpha  53.86058
_cell_angle_beta   53.86058
_cell_angle_gamma  34.77712
_cell_volume       104.59778
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63966 0.63966 0.34460 1.00000
  H2 H 0.77092 0.77092 0.89281 1.00000
  H3 H 0.36034 0.36034 0.65540 1.00000
  H4 H 0.22908 0.22908 0.10719 1.00000
  H5 H 0.81082 0.35121 0.62979 1.00000
  H6 H 0.18918 0.64879 0.37021 1.00000
  H7 H 0.35121 0.81082 0.62979 1.00000
  H8 H 0.64879 0.18918 0.37021 1.00000
  Ru1 Ru 0.40374 0.40374 0.82589 1.00000
  Ru2 Ru 0.59626 0.59626 0.17411 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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