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H8RuRh2Se

Alexandria ALEX

Alex-ID: agm007203477 · Space group: R-3 (#148)

Basic Information

Formula
H8RuRh2Se
Alex-ID
agm007203477
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
109.95
ų
Cell a
6.0725
Å
Cell b
6.0725
Å
Cell c
6.0725
Å
α angle
47.12
°
β angle
47.12
°
γ angle
47.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8RuRh2Se
H
8.00 · 66.7%
Ru
1.00 · 8.3%
Rh
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2976
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-51.1929
eV
Raw total energy
-51.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
5.6930
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

H8Ru3 RuSe2 H8Rh3 H2

Computed at

2024-01-28 17:40:15.092108

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: agm007203477).

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 agm007203477
data_agm007203477
_cell_length_a     6.07253
_cell_length_b     6.07253
_cell_length_c     6.07253
_cell_angle_alpha  47.12198
_cell_angle_beta   47.12198
_cell_angle_gamma  47.12198
_cell_volume       109.95106
_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 0.23434 0.23434 0.23434 1.00000
  H2 H 0.24314 0.97073 0.60976 1.00000
  H3 H 0.76566 0.76566 0.76566 1.00000
  H4 H 0.60976 0.24314 0.97073 1.00000
  H5 H 0.39024 0.75686 0.02927 1.00000
  H6 H 0.97073 0.60976 0.24314 1.00000
  H7 H 0.02927 0.39024 0.75686 1.00000
  H8 H 0.75686 0.02927 0.39024 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33159 0.33159 0.33159 1.00000
  Rh2 Rh 0.66841 0.66841 0.66841 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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