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Sr2LiSi2

Alexandria ALEX

Alex-ID: agm003406708 · Space group: C2/m (#12)

Basic Information

Formula
Sr2LiSi2
Alex-ID
agm003406708
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.60
ų
Cell a
4.6843
Å
Cell b
6.0565
Å
Cell c
10.1592
Å
α angle
84.03
°
β angle
76.67
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiSi2
Sr
4.00 · 40.0%
Li
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.3662
eV/atom
Corrected total energy
-35.9399
eV
Raw total energy
-35.9399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
7.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

SrLi2Si SrSi

Computed at

2022-02-19 16:57:29.971264

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: agm003406708).

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 agm003406708
data_agm003406708
_cell_length_a     4.68426
_cell_length_b     6.05653
_cell_length_c     10.15916
_cell_angle_alpha  84.02758
_cell_angle_beta   76.67091
_cell_angle_gamma  67.24994
_cell_volume       258.60051
_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 0.30593 0.28086 0.10728 1.00000
  Sr2 Sr 0.52215 0.28720 0.66850 1.00000
  Sr3 Sr 0.69407 0.71914 0.89272 1.00000
  Sr4 Sr 0.47785 0.71280 0.33150 1.00000
  Li1 Li 0.76982 0.09562 0.36475 1.00000
  Li2 Li 0.23018 0.90438 0.63525 1.00000
  Si1 Si 0.99117 0.12171 0.89594 1.00000
  Si2 Si 0.12209 0.31776 0.43806 1.00000
  Si3 Si 0.00883 0.87829 0.10406 1.00000
  Si4 Si 0.87791 0.68224 0.56194 1.00000
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