Navigation

HEAS Data Platform · Materials Science Database

SrSiI

Alexandria ALEX

Alex-ID: agm002242570 · Space group: P-3m1 (#164)

Basic Information

Formula
SrSiI
Alex-ID
agm002242570
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
207.18
ų
Cell a
4.2853
Å
Cell b
4.2853
Å
Cell c
13.0277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiI
I
2.00 · 33.3%
Sr
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.9261
eV/atom
Corrected total energy
-22.8821
eV
Raw total energy
-22.8821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3664
eV
DOS at Fermi level
0.9138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_562_spg164

Decomposition

SrSi2 SrI2

Computed at

2023-03-26 21:04:22.468682

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: agm002242570).

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 agm002242570
data_agm002242570
_cell_length_a     4.28526
_cell_length_b     4.28526
_cell_length_c     13.02769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.18201
_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
  I1 I 0.33333 0.66667 0.34174 1.00000
  I2 I 0.66667 0.33333 0.65826 1.00000
  Sr1 Sr 0.00000 0.00000 0.81630 1.00000
  Sr2 Sr 0.00000 0.00000 0.18370 1.00000
  Si1 Si 0.66667 0.33333 0.01949 1.00000
  Si2 Si 0.33333 0.66667 0.98051 1.00000
Get direct link