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Zr4Co2Ru

Alexandria ALEX

Alex-ID: agm006004444 · Space group: R-3m (#166)

Basic Information

Formula
Zr4Co2Ru
Alex-ID
agm006004444
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.10
ų
Cell a
4.5267
Å
Cell b
4.5267
Å
Cell c
7.6771
Å
α angle
72.85
°
β angle
72.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Co2Ru
Ru
1.00 · 14.3%
Co
2.00 · 28.6%
Zr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-59.6825
eV
Raw total energy
-59.6825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.2631
Total magnetisation
0.4805
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Zr7Co3 ZrCo ZrRu

Computed at

2023-09-12 06:54:24

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: agm006004444).

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 agm006004444
data_agm006004444
_cell_length_a     4.52668
_cell_length_b     4.52668
_cell_length_c     7.67714
_cell_angle_alpha  72.85350
_cell_angle_beta   72.85350
_cell_angle_gamma  60.00009
_cell_volume       128.09825
_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
  Co1 Co 0.74804 0.74804 0.75588 1.00000
  Co2 Co 0.25196 0.25196 0.24412 1.00000
  Zr1 Zr 0.87081 0.87081 0.38757 1.00000
  Zr2 Zr 0.12919 0.12919 0.61243 1.00000
  Zr3 Zr 0.62006 0.62006 0.13983 1.00000
  Zr4 Zr 0.37994 0.37994 0.86017 1.00000
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