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HRuRh4

Alexandria ALEX

Alex-ID: agm073033872 · Space group: R3m (#160)

Basic Information

Formula
HRuRh4
Alex-ID
agm073033872
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
74.45
ų
Cell a
11.4791
Å
Cell b
11.4791
Å
Cell c
11.4791
Å
α angle
13.76
°
β angle
13.76
°
γ angle
13.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HRuRh4
H
1.00 · 16.7%
Ru
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
0.0981
eV/atom
Corrected total energy
-41.3325
eV
Raw total energy
-41.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4500_spg160

Decomposition

RuRh Rh H8Rh3

Computed at

2024-10-29 03:16:53

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: agm073033872).

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 agm073033872
data_agm073033872
_cell_length_a     11.47912
_cell_length_b     11.47912
_cell_length_c     11.47912
_cell_angle_alpha  13.75825
_cell_angle_beta   13.75825
_cell_angle_gamma  13.75825
_cell_volume       74.44841
_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 0.35304 0.35304 0.35304 1.00000
  Ru1 Ru 0.99287 0.99287 0.99287 1.00000
  Rh1 Rh 0.19798 0.19798 0.19798 1.00000
  Rh2 Rh 0.40364 0.40364 0.40364 1.00000
  Rh3 Rh 0.59689 0.59689 0.59689 1.00000
  Rh4 Rh 0.80083 0.80083 0.80083 1.00000
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