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SrFe2Si3

Alexandria ALEX

Alex-ID: agm012707320 · Space group: Cmcm (#63)

Basic Information

Formula
SrFe2Si3
Alex-ID
agm012707320
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.69
ų
Cell a
6.1749
Å
Cell b
6.1749
Å
Cell c
5.0528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2Si3
Sr
2.00 · 16.7%
Fe
4.00 · 33.3%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.4323
eV/atom
Corrected total energy
-74.9552
eV
Raw total energy
-74.9552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.5508
Total magnetisation
2.8393
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

FeSi SrSi

Computed at

2025-04-14 08:08:10

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: agm012707320).

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 agm012707320
data_agm012707320
_cell_length_a     6.17495
_cell_length_b     6.17495
_cell_length_c     5.05282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.53709
_cell_volume       184.69431
_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 0.15208 0.15208 0.75000 1.00000
  Sr2 Sr 0.84792 0.84792 0.25000 1.00000
  Fe1 Fe 0.69421 0.30579 0.50000 1.00000
  Fe2 Fe 0.69421 0.30579 0.00000 1.00000
  Fe3 Fe 0.30579 0.69421 0.00000 1.00000
  Fe4 Fe 0.30579 0.69421 0.50000 1.00000
  Si1 Si 0.02372 0.42248 0.25000 1.00000
  Si2 Si 0.42248 0.02372 0.25000 1.00000
  Si3 Si 0.97628 0.57752 0.75000 1.00000
  Si4 Si 0.42406 0.42406 0.25000 1.00000
  Si5 Si 0.57594 0.57594 0.75000 1.00000
  Si6 Si 0.57752 0.97628 0.75000 1.00000
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