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Sr2LiSn6

Alexandria ALEX

Alex-ID: agm005665331 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2LiSn6
Alex-ID
agm005665331
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
255.58
ų
Cell a
6.3017
Å
Cell b
6.8377
Å
Cell c
6.8377
Å
α angle
60.16
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiSn6
Sr
2.00 · 22.2%
Li
1.00 · 11.1%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.4140
eV/atom
Corrected total energy
-33.0356
eV
Raw total energy
-33.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Sr3Sn5 SrSn3 LiSn

Computed at

2023-07-12 20:44:55.394508

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: agm005665331).

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 agm005665331
data_agm005665331
_cell_length_a     6.30170
_cell_length_b     6.83774
_cell_length_c     6.83774
_cell_angle_alpha  60.16481
_cell_angle_beta   89.99033
_cell_angle_gamma  89.99033
_cell_volume       255.58329
_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 0.83182 0.66690 0.66690 1.00000
  Sr2 Sr 0.16818 0.33310 0.33310 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.32151 0.35624 0.82158 1.00000
  Sn2 Sn 0.32214 0.82207 0.82207 1.00000
  Sn3 Sn 0.32151 0.82158 0.35624 1.00000
  Sn4 Sn 0.67849 0.64376 0.17842 1.00000
  Sn5 Sn 0.67786 0.17793 0.17793 1.00000
  Sn6 Sn 0.67849 0.17842 0.64376 1.00000
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