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Zr6Cu5Ru

Alexandria ALEX

Alex-ID: agm006136336 · Space group: Cmmm (#65)

Basic Information

Formula
Zr6Cu5Ru
Alex-ID
agm006136336
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.54
ų
Cell a
4.6316
Å
Cell b
6.5901
Å
Cell c
7.2971
Å
α angle
90.00
°
β angle
71.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Cu5Ru
Ru
1.00 · 8.3%
Zr
6.00 · 50.0%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-83.4786
eV
Raw total energy
-83.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zr2Cu Zr7Cu10 ZrRu

Computed at

2023-09-16 15:40:48.244632

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: agm006136336).

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 agm006136336
data_agm006136336
_cell_length_a     4.63159
_cell_length_b     6.59009
_cell_length_c     7.29713
_cell_angle_alpha  90.00029
_cell_angle_beta   71.76369
_cell_angle_gamma  90.00094
_cell_volume       211.54045
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.83546 0.75048 0.32950 1.00000
  Zr2 Zr 0.83546 0.24952 0.32950 1.00000
  Zr3 Zr 0.50000 0.24751 0.00000 1.00000
  Zr4 Zr 0.50000 0.75249 1.00000 1.00000
  Zr5 Zr 0.16454 0.75048 0.67050 1.00000
  Zr6 Zr 0.16454 0.24952 0.67050 1.00000
  Cu1 Cu 0.66483 0.50000 0.67108 1.00000
  Cu2 Cu 0.32833 1.00000 0.34351 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.67167 0.00000 0.65649 1.00000
  Cu5 Cu 0.33517 0.50000 0.32892 1.00000
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