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CuRu2

Alexandria ALEX

Alex-ID: agm005474631 · Space group: Fd-3m (#227)

Basic Information

Formula
CuRu2
Alex-ID
agm005474631
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
90.68
ų
Cell a
5.0429
Å
Cell b
5.0429
Å
Cell c
5.0429
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRu2
Cu
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7792
eV/atom
Formation energy
0.7792
eV/atom
Corrected total energy
-40.7482
eV
Raw total energy
-40.7482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2491
Total magnetisation
1.6294
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Ru Cu

Computed at

2023-03-20 17:38:42.342304

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: agm005474631).

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 agm005474631
data_agm005474631
_cell_length_a     5.04288
_cell_length_b     5.04288
_cell_length_c     5.04288
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.68170
_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 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.12500 0.62500 0.12500 1.00000
  Ru2 Ru 0.12500 0.12500 0.62500 1.00000
  Ru3 Ru 0.62500 0.12500 0.12500 1.00000
  Ru4 Ru 0.12500 0.12500 0.12500 1.00000
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