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SbH6Ru2Rh

Alexandria ALEX

Alex-ID: agm007704491 · Space group: Imma (#74)

Basic Information

Formula
SbH6Ru2Rh
Alex-ID
agm007704491
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
196.79
ų
Cell a
7.4946
Å
Cell b
7.4946
Å
Cell c
4.3718
Å
α angle
73.02
°
β angle
73.02
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbH6Ru2Rh
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-98.7302
eV
Raw total energy
-98.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.3845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_495_spg15

Decomposition

H8Ru3 SbRh H2

Computed at

2024-03-16 00:19:47.240260

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: agm007704491).

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 agm007704491
data_agm007704491
_cell_length_a     7.49462
_cell_length_b     7.49462
_cell_length_c     4.37177
_cell_angle_alpha  73.02428
_cell_angle_beta   73.02428
_cell_angle_gamma  110.84467
_cell_volume       196.78896
_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
  Sb1 Sb 0.87030 0.12970 0.25000 1.00000
  Sb2 Sb 0.12970 0.87030 0.75000 1.00000
  H1 H 0.49806 0.79858 0.32116 1.00000
  H2 H 0.20142 0.50194 0.17884 1.00000
  H3 H 0.50194 0.20142 0.67884 1.00000
  H4 H 0.79858 0.49806 0.82116 1.00000
  H5 H 0.33176 0.33196 0.16758 1.00000
  H6 H 0.66804 0.66824 0.33242 1.00000
  H7 H 0.66824 0.66804 0.83242 1.00000
  H8 H 0.33196 0.33176 0.66758 1.00000
  H9 H 0.50294 0.20662 0.11371 1.00000
  H10 H 0.79338 0.49706 0.38629 1.00000
  H11 H 0.49706 0.79338 0.88629 1.00000
  H12 H 0.20662 0.50294 0.61371 1.00000
  Ru1 Ru 0.11631 0.27345 0.55483 1.00000
  Ru2 Ru 0.72655 0.88369 0.94517 1.00000
  Ru3 Ru 0.88369 0.72655 0.44517 1.00000
  Ru4 Ru 0.27345 0.11631 0.05483 1.00000
  Rh1 Rh 0.27099 0.72901 0.25000 1.00000
  Rh2 Rh 0.72901 0.27099 0.75000 1.00000
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