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Sb2H7Ru

Alexandria ALEX

Alex-ID: agm006195877 · Space group: C2/m (#12)

Basic Information

Formula
Sb2H7Ru
Alex-ID
agm006195877
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.10
ų
Cell a
5.0710
Å
Cell b
6.6823
Å
Cell c
4.2237
Å
α angle
71.58
°
β angle
65.39
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2H7Ru
Ru
1.00 · 10.0%
H
7.00 · 70.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
0.1357
eV/atom
Corrected total energy
-38.8418
eV
Raw total energy
-38.8418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_266_spg139

Decomposition

H2 Sb2Ru

Computed at

2024-02-06 13:41:30

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: agm006195877).

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 agm006195877
data_agm006195877
_cell_length_a     5.07098
_cell_length_b     6.68228
_cell_length_c     4.22373
_cell_angle_alpha  71.57654
_cell_angle_beta   65.38875
_cell_angle_gamma  63.67402
_cell_volume       115.10123
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.30700 0.83350 0.15188 1.00000
  H3 H 0.69300 0.16650 0.29239 1.00000
  H4 H 0.30700 0.83350 0.70761 1.00000
  H5 H 0.74181 0.86749 0.19535 1.00000
  H6 H 0.25819 0.13251 0.80465 1.00000
  H7 H 0.69300 0.16650 0.84812 1.00000
  Sb1 Sb 0.04980 0.70455 0.62282 1.00000
  Sb2 Sb 0.95020 0.29545 0.37718 1.00000
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