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RuRh6

Alexandria ALEX

Alex-ID: agm010154544 · Space group: C2/m (#12)

Basic Information

Formula
RuRh6
Alex-ID
agm010154544
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.87
ų
Cell a
4.6994
Å
Cell b
4.6994
Å
Cell c
6.0711
Å
α angle
82.57
°
β angle
97.43
°
γ angle
131.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuRh6
Ru
1.00 · 14.3%
Rh
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-53.3205
eV
Raw total energy
-53.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
7.8970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

RuRh Rh

Computed at

2025-05-22 11:31:54

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: agm010154544).

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 agm010154544
data_agm010154544
_cell_length_a     4.69940
_cell_length_b     4.69940
_cell_length_c     6.07109
_cell_angle_alpha  82.57309
_cell_angle_beta   97.42691
_cell_angle_gamma  131.85097
_cell_volume       98.86510
_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 0.50000 1.00000
  Rh1 Rh 0.71342 0.28658 0.63872 1.00000
  Rh2 Rh 0.43086 0.56914 0.78522 1.00000
  Rh3 Rh 0.14350 0.85650 0.92511 1.00000
  Rh4 Rh 0.85650 0.14350 0.07489 1.00000
  Rh5 Rh 0.56914 0.43086 0.21478 1.00000
  Rh6 Rh 0.28658 0.71342 0.36128 1.00000
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