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Cu2Ru

Alexandria ALEX

Alex-ID: agm005458476 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ru
Alex-ID
agm005458476
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.31
ų
Cell a
5.0715
Å
Cell b
5.0715
Å
Cell c
6.2194
Å
α angle
75.01
°
β angle
75.01
°
γ angle
30.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ru
Cu
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
0.2772
eV/atom
Corrected total energy
-33.5283
eV
Raw total energy
-33.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
6.6327
Total magnetisation
0.8334
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Ru Cu

Computed at

2023-03-20 16:53:23.656370

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: agm005458476).

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 agm005458476
data_agm005458476
_cell_length_a     5.07145
_cell_length_b     5.07145
_cell_length_c     6.21940
_cell_angle_alpha  75.01095
_cell_angle_beta   75.01095
_cell_angle_gamma  30.10712
_cell_volume       77.30779
_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 0.02267 0.02267 0.69917 1.00000
  Cu2 Cu 0.63810 0.63810 0.97293 1.00000
  Cu3 Cu 0.36190 0.36190 0.02707 1.00000
  Cu4 Cu 0.97733 0.97733 0.30083 1.00000
  Ru1 Ru 0.69901 0.69901 0.36335 1.00000
  Ru2 Ru 0.30099 0.30099 0.63665 1.00000
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