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CuRh2

Alexandria ALEX

Alex-ID: agm005503442 · Space group: P-62m (#189)

Basic Information

Formula
CuRh2
Alex-ID
agm005503442
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
123.56
ų
Cell a
7.2849
Å
Cell b
7.2849
Å
Cell c
2.6884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRh2
Cu
3.00 · 33.3%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-55.2430
eV
Raw total energy
-55.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6029
Total magnetisation
4.9434
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Rh Cu

Computed at

2023-03-19 13:01:54.199177

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: agm005503442).

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 agm005503442
data_agm005503442
_cell_length_a     7.28489
_cell_length_b     7.28489
_cell_length_c     2.68838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.55690
_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 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
  Cu3 Cu 0.66667 0.33333 0.00000 1.00000
  Rh1 Rh 0.00000 0.30436 0.00000 1.00000
  Rh2 Rh 0.00000 0.63882 0.50000 1.00000
  Rh3 Rh 0.30436 0.00000 0.00000 1.00000
  Rh4 Rh 0.69564 0.69564 0.00000 1.00000
  Rh5 Rh 0.63882 0.00000 0.50000 1.00000
  Rh6 Rh 0.36118 0.36118 0.50000 1.00000
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