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Sr2InSi3

Alexandria ALEX

Alex-ID: agm017880103 · Space group: Pmm2 (#25)

Basic Information

Formula
Sr2InSi3
Alex-ID
agm017880103
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
153.38
ų
Cell a
4.5044
Å
Cell b
4.6873
Å
Cell c
7.2646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2InSi3
Sr
2.00 · 33.3%
In
1.00 · 16.7%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.3076
eV/atom
Corrected total energy
-24.2630
eV
Raw total energy
-24.2630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2015_spg38

Decomposition

SrSi2 SrIn2

Computed at

2025-04-14 08:08:22

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: agm017880103).

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 agm017880103
data_agm017880103
_cell_length_a     4.50439
_cell_length_b     4.68727
_cell_length_c     7.26463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.38022
_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 0.50000 0.00000 0.01115 1.00000
  Sr2 Sr 0.00000 0.00000 0.48766 1.00000
  In1 In 0.50000 0.50000 0.66616 1.00000
  Si1 Si 0.00000 0.50000 0.17853 1.00000
  Si2 Si 0.00000 0.50000 0.85282 1.00000
  Si3 Si 0.50000 0.50000 0.30368 1.00000
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