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Ru2Rh3

Alexandria ALEX

Alex-ID: agm005508123 · Space group: Fdd2 (#43)

Basic Information

Formula
Ru2Rh3
Alex-ID
agm005508123
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
143.07
ų
Cell a
8.0757
Å
Cell b
7.0967
Å
Cell c
5.1024
Å
α angle
81.12
°
β angle
60.25
°
γ angle
38.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2Rh3
Ru
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
0.1696
eV/atom
Corrected total energy
-79.5162
eV
Raw total energy
-79.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
11.4100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

RuRh Rh

Computed at

2023-03-20 12:45:30.344003

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: agm005508123).

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 agm005508123
data_agm005508123
_cell_length_a     8.07574
_cell_length_b     7.09673
_cell_length_c     5.10238
_cell_angle_alpha  81.11906
_cell_angle_beta   60.25439
_cell_angle_gamma  38.62655
_cell_volume       143.06644
_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 0.55364 0.35567 0.90435 1.00000
  Ru2 Ru 0.18634 0.90435 0.35567 1.00000
  Ru3 Ru 0.89433 0.69636 0.06366 1.00000
  Ru4 Ru 0.34565 0.06366 0.69636 1.00000
  Rh1 Rh 0.45877 0.34044 0.47590 1.00000
  Rh2 Rh 0.72490 0.47590 0.34044 1.00000
  Rh3 Rh 0.90956 0.79123 0.52510 1.00000
  Rh4 Rh 0.77410 0.52510 0.79123 1.00000
  Rh5 Rh 0.07635 0.92365 0.92365 1.00000
  Rh6 Rh 0.32635 0.17365 0.17365 1.00000
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