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SrSi8

Alexandria ALEX

Alex-ID: agm005502295 · Space group: I4/mmm (#139)

Basic Information

Formula
SrSi8
Alex-ID
agm005502295
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.42
ų
Cell a
6.5319
Å
Cell b
6.5319
Å
Cell c
6.5319
Å
α angle
97.92
°
β angle
97.92
°
γ angle
136.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSi8
Sr
1.00 · 11.1%
Si
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4461
eV/atom
Formation energy
0.3247
eV/atom
Corrected total energy
-42.1517
eV
Raw total energy
-42.1517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
4.6419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

SrSi2 Si

Computed at

2023-03-19 15:26:24.627597

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: agm005502295).

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 agm005502295
data_agm005502295
_cell_length_a     6.53187
_cell_length_b     6.53187
_cell_length_c     6.53187
_cell_angle_alpha  97.92404
_cell_angle_beta   97.92404
_cell_angle_gamma  136.40896
_cell_volume       178.41846
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.72456 0.72456 0.44912 1.00000
  Si2 Si 0.27544 0.27544 0.55088 1.00000
  Si3 Si 0.00000 0.36704 0.36704 1.00000
  Si4 Si 0.27544 0.72456 0.00000 1.00000
  Si5 Si 0.63296 0.00000 0.63296 1.00000
  Si6 Si 0.72456 0.27544 0.00000 1.00000
  Si7 Si 0.00000 0.63296 0.63296 1.00000
  Si8 Si 0.36704 0.00000 0.36704 1.00000
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