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Sr2Si3

Alexandria ALEX

Alex-ID: agm005507502 · Space group: Fdd2 (#43)

Basic Information

Formula
Sr2Si3
Alex-ID
agm005507502
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
241.43
ų
Cell a
9.4587
Å
Cell b
8.4479
Å
Cell c
5.9549
Å
α angle
80.06
°
β angle
61.61
°
γ angle
38.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Si3
Sr
4.00 · 40.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-41.9234
eV
Raw total energy
-41.9234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2171
eV
DOS at Fermi level
2.8848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

SrSi2 SrSi

Computed at

2023-03-20 13:00:57.042383

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: agm005507502).

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 agm005507502
data_agm005507502
_cell_length_a     9.45869
_cell_length_b     8.44794
_cell_length_c     5.95487
_cell_angle_alpha  80.06350
_cell_angle_beta   61.61143
_cell_angle_gamma  38.32507
_cell_volume       241.43473
_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 0.38657 0.51721 0.27300 1.00000
  Sr2 Sr 0.82322 0.27300 0.51721 1.00000
  Sr3 Sr 0.73279 0.86343 0.42678 1.00000
  Sr4 Sr 0.97700 0.42678 0.86343 1.00000
  Si1 Si 0.29842 0.46035 0.84121 1.00000
  Si2 Si 0.40002 0.84121 0.46035 1.00000
  Si3 Si 0.78965 0.95158 0.84998 1.00000
  Si4 Si 0.40879 0.84998 0.95158 1.00000
  Si5 Si 0.09177 0.90823 0.90823 1.00000
  Si6 Si 0.34177 0.15823 0.15823 1.00000
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