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CoSiRu

Alexandria ALEX

Alex-ID: agm005693247 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CoSiRu
Alex-ID
agm005693247
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
74.28
ų
Cell a
3.5529
Å
Cell b
3.5529
Å
Cell c
5.8844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSiRu
Co
2.00 · 33.3%
Si
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.3687
eV/atom
Corrected total energy
-45.8575
eV
Raw total energy
-45.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.3168
Total magnetisation
2.3645
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Co2Si SiRu Ru

Computed at

2023-06-18 10:51:31.416658

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: agm005693247).

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 agm005693247
data_agm005693247
_cell_length_a     3.55290
_cell_length_b     3.55290
_cell_length_c     5.88438
_cell_angle_alpha  90.00295
_cell_angle_beta   90.00296
_cell_angle_gamma  89.99880
_cell_volume       74.27924
_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
  Co1 Co 0.75000 0.25000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.00000 1.00000
  Si1 Si 0.75004 0.75004 0.25606 1.00000
  Si2 Si 0.24996 0.24996 0.74394 1.00000
  Ru1 Ru 0.25000 0.25000 0.34263 1.00000
  Ru2 Ru 0.75000 0.75000 0.65737 1.00000
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