Navigation

HEAS Data Platform · Materials Science Database

CuRh2

Alexandria ALEX

Alex-ID: agm005509679 · Space group: Pa-3 (#205)

Basic Information

Formula
CuRh2
Alex-ID
agm005509679
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
190.93
ų
Cell a
5.7583
Å
Cell b
5.7583
Å
Cell c
5.7583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRh2
Rh
8.00 · 66.7%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.8767
eV/atom
Formation energy
0.8767
eV/atom
Corrected total energy
-64.9312
eV
Raw total energy
-64.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6983
Total magnetisation
1.2378
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

Rh Cu

Computed at

2023-04-05 14:32:38

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: agm005509679).

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 agm005509679
data_agm005509679
_cell_length_a     5.75830
_cell_length_b     5.75830
_cell_length_c     5.75830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.93403
_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
  Rh1 Rh 0.12401 0.62401 0.87599 1.00000
  Rh2 Rh 0.12401 0.87599 0.37599 1.00000
  Rh3 Rh 0.37599 0.12401 0.87599 1.00000
  Rh4 Rh 0.37599 0.37599 0.37599 1.00000
  Rh5 Rh 0.62401 0.62401 0.62401 1.00000
  Rh6 Rh 0.62401 0.87599 0.12401 1.00000
  Rh7 Rh 0.87599 0.12401 0.62401 1.00000
  Rh8 Rh 0.87599 0.37599 0.12401 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
Get direct link