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Sr2CoSi2Ru

Alexandria ALEX

Alex-ID: agm053018871 · Space group: Ibam (#72)

Basic Information

Formula
Sr2CoSi2Ru
Alex-ID
agm053018871
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
288.49
ų
Cell a
9.4662
Å
Cell b
9.4662
Å
Cell c
9.4662
Å
α angle
144.41
°
β angle
144.01
°
γ angle
51.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CoSi2Ru
Sr
4.00 · 33.3%
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.5176
eV/atom
Corrected total energy
-67.4605
eV
Raw total energy
-67.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3116
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

SrCoSi SrSiRu

Computed at

2025-01-21 22:51:32

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: agm053018871).

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 agm053018871
data_agm053018871
_cell_length_a     9.46616
_cell_length_b     9.46616
_cell_length_c     9.46616
_cell_angle_alpha  144.41227
_cell_angle_beta   144.01129
_cell_angle_gamma  51.51145
_cell_volume       288.49216
_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
  Sr1 Sr 0.65034 0.89977 0.24943 1.00000
  Sr2 Sr 0.34966 0.10023 0.75057 1.00000
  Sr3 Sr 0.84966 0.59909 0.74943 1.00000
  Sr4 Sr 0.15034 0.40091 0.25057 1.00000
  Co1 Co 0.75000 0.00000 0.75000 1.00000
  Co2 Co 0.25000 0.00000 0.25000 1.00000
  Si1 Si 0.56471 0.30435 0.73964 1.00000
  Si2 Si 0.06471 0.82507 0.76036 1.00000
  Si3 Si 0.93529 0.17493 0.23964 1.00000
  Si4 Si 0.43529 0.69565 0.26036 1.00000
  Ru1 Ru 0.75000 0.50000 0.25000 1.00000
  Ru2 Ru 0.25000 0.50000 0.75000 1.00000
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