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Zr2Co2Si5Ru

Alexandria ALEX

Alex-ID: agm044191325 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Zr2Co2Si5Ru
Alex-ID
agm044191325
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
288.00
ų
Cell a
7.7165
Å
Cell b
7.7165
Å
Cell c
5.6415
Å
α angle
68.54
°
β angle
68.54
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Co2Si5Ru
Zr
4.00 · 20.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.7703
eV/atom
Corrected total energy
-150.8754
eV
Raw total energy
-150.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
7.8942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Si3Ru2 Zr4Co4Si7

Computed at

2024-09-30 11:10:06.605856

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: agm044191325).

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 agm044191325
data_agm044191325
_cell_length_a     7.71647
_cell_length_b     7.71647
_cell_length_c     5.64150
_cell_angle_alpha  68.54282
_cell_angle_beta   68.54282
_cell_angle_gamma  89.40205
_cell_volume       287.99989
_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
  Zr1 Zr 0.40235 0.13442 0.23168 1.00000
  Zr2 Zr 0.86558 0.59765 0.26832 1.00000
  Zr3 Zr 0.59765 0.86558 0.76832 1.00000
  Zr4 Zr 0.13442 0.40235 0.73168 1.00000
  Co1 Co 0.47012 0.74387 0.39260 1.00000
  Co2 Co 0.25613 0.52988 0.10740 1.00000
  Co3 Co 0.52988 0.25613 0.60740 1.00000
  Co4 Co 0.74387 0.47012 0.89260 1.00000
  Si1 Si 0.72926 0.93909 0.16594 1.00000
  Si2 Si 0.06091 0.27074 0.33406 1.00000
  Si3 Si 0.27074 0.06091 0.83406 1.00000
  Si4 Si 0.93909 0.72926 0.66594 1.00000
  Si5 Si 0.49969 0.50031 0.75000 1.00000
  Si6 Si 0.50031 0.49969 0.25000 1.00000
  Si7 Si 0.23127 0.76873 0.75000 1.00000
  Si8 Si 0.76873 0.23127 0.25000 1.00000
  Si9 Si 0.76887 0.23113 0.75000 1.00000
  Si10 Si 0.23113 0.76887 0.25000 1.00000
  Ru1 Ru 0.00011 0.99989 0.75000 1.00000
  Ru2 Ru 0.99989 0.00011 0.25000 1.00000
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