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Sr2Si3

Alexandria ALEX

Alex-ID: agm005408299 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2Si3
Alex-ID
agm005408299
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
142.55
ų
Cell a
4.3086
Å
Cell b
4.3086
Å
Cell c
8.8666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Si3
Sr
2.00 · 40.0%
Si
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
-0.0964
eV/atom
Corrected total energy
-20.1303
eV
Raw total energy
-20.1303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
3.7970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_113_spg164

Decomposition

SrSi2 SrSi

Computed at

2023-03-17 21:19:16.665625

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: agm005408299).

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 agm005408299
data_agm005408299
_cell_length_a     4.30859
_cell_length_b     4.30859
_cell_length_c     8.86657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.54665
_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 0.66667 0.33333 0.29033 1.00000
  Sr2 Sr 0.33333 0.66667 0.70967 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.93452 1.00000
  Si3 Si 0.33333 0.66667 0.06548 1.00000
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