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Sr2Ti(FeSi)2

Alexandria ALEX

Alex-ID: agm024205115 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Ti(FeSi)2
Alex-ID
agm024205115
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.69
ų
Cell a
11.1136
Å
Cell b
11.1136
Å
Cell c
11.1136
Å
α angle
21.16
°
β angle
21.16
°
γ angle
21.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ti(FeSi)2
Sr
2.00 · 28.6%
Ti
1.00 · 14.3%
Fe
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.4678
eV/atom
Corrected total energy
-42.3203
eV
Raw total energy
-42.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
3.6520
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sr2Si TiFe2Si

Computed at

2025-04-19 05:32:07

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: agm024205115).

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 agm024205115
data_agm024205115
_cell_length_a     11.11360
_cell_length_b     11.11360
_cell_length_c     11.11360
_cell_angle_alpha  21.16196
_cell_angle_beta   21.16196
_cell_angle_gamma  21.16196
_cell_volume       156.68586
_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 0.89253 0.89253 0.89253 1.00000
  Sr2 Sr 0.10747 0.10747 0.10747 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.36065 0.36065 0.36065 1.00000
  Fe2 Fe 0.63935 0.63935 0.63935 1.00000
  Si1 Si 0.28962 0.28962 0.28962 1.00000
  Si2 Si 0.71038 0.71038 0.71038 1.00000
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