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Cu3Ru2Rh3

Alexandria ALEX

Alex-ID: agm009488187 · Space group: Immm (#71)

Basic Information

Formula
Cu3Ru2Rh3
Alex-ID
agm009488187
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
108.31
ų
Cell a
9.3283
Å
Cell b
9.3283
Å
Cell c
9.3283
Å
α angle
162.71
°
β angle
153.30
°
γ angle
31.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ru2Rh3
Cu
3.00 · 37.5%
Ru
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
0.1902
eV/atom
Corrected total energy
-51.5641
eV
Raw total energy
-51.5641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.7758
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

RuRh Cu Rh

Computed at

2024-03-04 12:44:59.143518

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: agm009488187).

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 agm009488187
data_agm009488187
_cell_length_a     9.32827
_cell_length_b     9.32827
_cell_length_c     9.32827
_cell_angle_alpha  162.71380
_cell_angle_beta   153.29924
_cell_angle_gamma  31.98381
_cell_volume       108.30664
_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
  Cu1 Cu 0.88494 0.88494 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.11506 0.11506 0.00000 1.00000
  Ru1 Ru 0.76566 0.26566 0.50000 1.00000
  Ru2 Ru 0.23434 0.73434 0.50000 1.00000
  Rh1 Rh 0.36289 0.36289 0.00000 1.00000
  Rh2 Rh 0.63711 0.63711 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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