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Ru4Rh5

Alexandria ALEX

Alex-ID: agm005524906 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ru4Rh5
Alex-ID
agm005524906
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
259.46
ų
Cell a
7.4925
Å
Cell b
7.4925
Å
Cell c
5.3368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru4Rh5
Ru
8.00 · 44.4%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2844
eV/atom
Formation energy
0.2765
eV/atom
Corrected total energy
-142.7448
eV
Raw total energy
-142.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9742
Total magnetisation
0.0112
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

RuRh Rh

Computed at

2023-08-13 15:58:43

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: agm005524906).

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 agm005524906
data_agm005524906
_cell_length_a     7.49254
_cell_length_b     7.49254
_cell_length_c     5.33684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       259.46175
_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
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.66757 0.33243 0.25000 1.00000
  Ru4 Ru 0.00000 0.66757 0.25000 1.00000
  Ru5 Ru 0.33243 0.00000 0.25000 1.00000
  Ru6 Ru 0.33243 0.66757 0.75000 1.00000
  Ru7 Ru 0.00000 0.33243 0.75000 1.00000
  Ru8 Ru 0.66757 0.00000 0.75000 1.00000
  Rh1 Rh 0.33109 0.66891 0.25000 1.00000
  Rh2 Rh 0.00000 0.33109 0.25000 1.00000
  Rh3 Rh 0.66891 0.00000 0.25000 1.00000
  Rh4 Rh 0.66891 0.33109 0.75000 1.00000
  Rh5 Rh 0.00000 0.66891 0.75000 1.00000
  Rh6 Rh 0.33109 0.00000 0.75000 1.00000
  Rh7 Rh 0.33333 0.33333 0.00000 1.00000
  Rh8 Rh 0.66667 0.66667 0.50000 1.00000
  Rh9 Rh 0.66667 0.66667 0.00000 1.00000
  Rh10 Rh 0.33333 0.33333 0.50000 1.00000
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