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Cu2Ru

Alexandria ALEX

Alex-ID: agm005456775 · Space group: Cmcm (#63)

Basic Information

Formula
Cu2Ru
Alex-ID
agm005456775
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
76.88
ų
Cell a
5.7104
Å
Cell b
5.7104
Å
Cell c
3.7466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.00
°

Composition

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

Energy & Stability

Energy above hull
0.3098
eV/atom
Formation energy
0.3098
eV/atom
Corrected total energy
-33.3325
eV
Raw total energy
-33.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.0706
Total magnetisation
0.7128
μB

Additional Information

Prototype ID

AB2_1928_spg63

Decomposition

Ru Cu

Computed at

2023-03-20 16:53:10.510236

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: agm005456775).

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 agm005456775
data_agm005456775
_cell_length_a     5.71044
_cell_length_b     5.71044
_cell_length_c     3.74658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.00451
_cell_volume       76.87822
_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 0.58918 0.41082 0.25000 1.00000
  Cu2 Cu 0.41082 0.58918 0.75000 1.00000
  Cu3 Cu 0.25328 0.74672 0.25000 1.00000
  Cu4 Cu 0.74672 0.25328 0.75000 1.00000
  Ru1 Ru 0.92161 0.07839 0.25000 1.00000
  Ru2 Ru 0.07839 0.92161 0.75000 1.00000
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