Navigation

HEAS Data Platform · Materials Science Database

Li3Sn7

Alexandria ALEX

Alex-ID: agm005536033 · Space group: C2/m (#12)

Basic Information

Formula
Li3Sn7
Alex-ID
agm005536033
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.44
ų
Cell a
4.5796
Å
Cell b
6.6617
Å
Cell c
8.4287
Å
α angle
101.12
°
β angle
105.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sn7
Li
3.00 · 30.0%
Sn
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.1674
eV/atom
Corrected total energy
-35.4350
eV
Raw total energy
-35.4349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

LiSn Sn

Computed at

2023-05-28 03:04:58.490676

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: agm005536033).

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 agm005536033
data_agm005536033
_cell_length_a     4.57955
_cell_length_b     6.66168
_cell_length_c     8.42866
_cell_angle_alpha  101.12399
_cell_angle_beta   105.76339
_cell_angle_gamma  90.00000
_cell_volume       242.44330
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.80610 0.38785 0.61220 1.00000
  Li3 Li 0.19390 0.61215 0.38780 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.79961 0.88742 0.59922 1.00000
  Sn3 Sn 0.20039 0.11258 0.40078 1.00000
  Sn4 Sn 0.60868 0.31370 0.21736 1.00000
  Sn5 Sn 0.39132 0.68630 0.78264 1.00000
  Sn6 Sn 0.59303 0.81571 0.18606 1.00000
  Sn7 Sn 0.40697 0.18429 0.81394 1.00000
Get direct link