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Cu4Ru5

Alexandria ALEX

Alex-ID: agm005502835 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu4Ru5
Alex-ID
agm005502835
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.20
ų
Cell a
5.9322
Å
Cell b
5.9322
Å
Cell c
5.9322
Å
α angle
95.79
°
β angle
95.79
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ru5
Cu
4.00 · 44.4%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2963
eV/atom
Formation energy
0.2963
eV/atom
Corrected total energy
-60.3525
eV
Raw total energy
-60.3525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
11.1009
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Ru Cu

Computed at

2023-03-19 12:57:57.548725

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: agm005502835).

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 agm005502835
data_agm005502835
_cell_length_a     5.93221
_cell_length_b     5.93221
_cell_length_c     5.93221
_cell_angle_alpha  95.78596
_cell_angle_beta   95.78596
_cell_angle_gamma  142.97519
_cell_volume       119.20298
_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 0.33665 0.00000 0.33665 1.00000
  Cu2 Cu 0.66335 0.00000 0.66335 1.00000
  Cu3 Cu 0.00000 0.66335 0.66335 1.00000
  Cu4 Cu 0.00000 0.33665 0.33665 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.33556 0.66444 0.00000 1.00000
  Ru3 Ru 0.66444 0.66444 0.32888 1.00000
  Ru4 Ru 0.33556 0.33556 0.67112 1.00000
  Ru5 Ru 0.66444 0.33556 0.00000 1.00000
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