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H5(RuRh)2

Alexandria ALEX

Alex-ID: agm007291470 · Space group: C2/m (#12)

Basic Information

Formula
H5(RuRh)2
Alex-ID
agm007291470
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
71.97
ų
Cell a
5.2776
Å
Cell b
5.2776
Å
Cell c
4.9785
Å
α angle
80.91
°
β angle
80.91
°
γ angle
31.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(RuRh)2
H
5.00 · 55.6%
Ru
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
0.1087
eV/atom
Corrected total energy
-48.4754
eV
Raw total energy
-48.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_213_spg12

Decomposition

RuRh Ru H8Rh3

Computed at

2024-03-15 19:39:15.899435

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: agm007291470).

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 agm007291470
data_agm007291470
_cell_length_a     5.27763
_cell_length_b     5.27763
_cell_length_c     4.97847
_cell_angle_alpha  80.91329
_cell_angle_beta   80.91329
_cell_angle_gamma  31.74462
_cell_volume       71.96736
_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
  H1 H 0.31920 0.31920 0.37913 1.00000
  H2 H 0.68080 0.68080 0.62087 1.00000
  H3 H 0.18216 0.18216 0.10012 1.00000
  H4 H 0.81784 0.81784 0.89988 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.10894 0.10894 0.79747 1.00000
  Ru2 Ru 0.89106 0.89106 0.20253 1.00000
  Rh1 Rh 0.38422 0.38422 0.70758 1.00000
  Rh2 Rh 0.61578 0.61578 0.29242 1.00000
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