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Sr2FeCoSi2

Alexandria ALEX

Alex-ID: agm045115405 · Space group: Ibam (#72)

Basic Information

Formula
Sr2FeCoSi2
Alex-ID
agm045115405
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
279.03
ų
Cell a
9.5875
Å
Cell b
9.5875
Å
Cell c
9.5875
Å
α angle
145.66
°
β angle
145.68
°
γ angle
49.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2FeCoSi2
Sr
4.00 · 33.3%
Fe
2.00 · 16.7%
Co
2.00 · 16.7%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.4065
eV/atom
Corrected total energy
-64.5014
eV
Raw total energy
-64.5014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.0390
Total magnetisation
0.0165
μB

Additional Information

Prototype ID

ABC2D2_519_spg15

Decomposition

FeSi Sr2Si Fe3Si SrCoSi

Computed at

2025-04-01 20:13:29

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: agm045115405).

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 agm045115405
data_agm045115405
_cell_length_a     9.58747
_cell_length_b     9.58747
_cell_length_c     9.58747
_cell_angle_alpha  145.66099
_cell_angle_beta   145.67670
_cell_angle_gamma  49.33891
_cell_volume       279.02718
_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 0.14870 0.89867 0.74998 1.00000
  Sr2 Sr 0.85130 0.10133 0.25002 1.00000
  Sr3 Sr 0.35130 0.60128 0.24998 1.00000
  Sr4 Sr 0.64870 0.39872 0.75002 1.00000
  Fe1 Fe 0.25000 0.00000 0.25000 1.00000
  Fe2 Fe 0.75000 0.00000 0.75000 1.00000
  Co1 Co 0.25000 0.50000 0.75000 1.00000
  Co2 Co 0.75000 0.50000 0.25000 1.00000
  Si1 Si 0.06163 0.30940 0.24777 1.00000
  Si2 Si 0.56163 0.81386 0.25223 1.00000
  Si3 Si 0.43837 0.18614 0.74777 1.00000
  Si4 Si 0.93837 0.69060 0.75223 1.00000
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