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CuRu3

Alexandria ALEX

Alex-ID: agm005497894 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CuRu3
Alex-ID
agm005497894
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
108.48
ų
Cell a
5.4012
Å
Cell b
5.4012
Å
Cell c
4.2939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuRu3
Cu
2.00 · 25.0%
Ru
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2861
eV/atom
Formation energy
0.2861
eV/atom
Corrected total energy
-61.6860
eV
Raw total energy
-61.6860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.5848
Total magnetisation
0.0118
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Ru Cu

Computed at

2023-03-18 20:37:41.122964

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: agm005497894).

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 agm005497894
data_agm005497894
_cell_length_a     5.40124
_cell_length_b     5.40124
_cell_length_c     4.29390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.48489
_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 0.33333 0.66667 0.25000 1.00000
  Cu2 Cu 0.66667 0.33333 0.75000 1.00000
  Ru1 Ru 0.82839 0.17161 0.25000 1.00000
  Ru2 Ru 0.17161 0.82839 0.75000 1.00000
  Ru3 Ru 0.82839 0.65678 0.25000 1.00000
  Ru4 Ru 0.17161 0.34322 0.75000 1.00000
  Ru5 Ru 0.34322 0.17161 0.25000 1.00000
  Ru6 Ru 0.65678 0.82839 0.75000 1.00000
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