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CuRuRh

Alexandria ALEX

Alex-ID: agm005673011 · Space group: P3m1 (#156)

Basic Information

Formula
CuRuRh
Alex-ID
agm005673011
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
81.41
ų
Cell a
2.7004
Å
Cell b
2.7005
Å
Cell c
12.8905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRuRh
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-41.2902
eV
Raw total energy
-41.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.9866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2603_spg156

Decomposition

RuRh Cu

Computed at

2023-06-17 07:06:31.580612

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: agm005673011).

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 agm005673011
data_agm005673011
_cell_length_a     2.70043
_cell_length_b     2.70047
_cell_length_c     12.89052
_cell_angle_alpha  90.00119
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99942
_cell_volume       81.40964
_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 0.90764 0.81528 0.65246 1.00000
  Cu2 Cu 0.57491 0.14981 0.49603 1.00000
  Ru1 Ru 0.90787 0.81574 0.15817 1.00000
  Ru2 Ru 0.24125 0.48251 0.99365 1.00000
  Rh1 Rh 0.24123 0.48246 0.32774 1.00000
  Rh2 Rh 0.57449 0.14897 0.82090 1.00000
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