Navigation

HEAS Data Platform · Materials Science Database

Li3Sn7

Alexandria ALEX

Alex-ID: agm003291356 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Li3Sn7
Alex-ID
agm003291356
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
477.16
ų
Cell a
6.5701
Å
Cell b
9.1575
Å
Cell c
9.1575
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sn7
Li
6.00 · 30.0%
Sn
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-70.1305
eV
Raw total energy
-70.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

LiSn Sn

Computed at

2022-01-16 21:56:43.324312

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: agm003291356).

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 agm003291356
data_agm003291356
_cell_length_a     6.57009
_cell_length_b     9.15754
_cell_length_c     9.15754
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.15536
_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 0.88280 0.21310 0.42620 1.00000
  Li2 Li 0.88280 0.21310 0.78690 1.00000
  Li3 Li 0.88280 0.57380 0.78690 1.00000
  Li4 Li 0.38280 0.78690 0.57380 1.00000
  Li5 Li 0.38280 0.78690 0.21310 1.00000
  Li6 Li 0.38280 0.42620 0.21310 1.00000
  Sn1 Sn 0.03859 0.66667 0.33333 1.00000
  Sn2 Sn 0.53859 0.33333 0.66667 1.00000
  Sn3 Sn 0.88484 0.88055 0.76111 1.00000
  Sn4 Sn 0.88484 0.88055 0.11944 1.00000
  Sn5 Sn 0.88484 0.23889 0.11944 1.00000
  Sn6 Sn 0.38484 0.11945 0.23889 1.00000
  Sn7 Sn 0.38484 0.11945 0.88056 1.00000
  Sn8 Sn 0.38484 0.76111 0.88056 1.00000
  Sn9 Sn 0.18883 0.47660 0.95320 1.00000
  Sn10 Sn 0.18883 0.47660 0.52340 1.00000
  Sn11 Sn 0.18883 0.04680 0.52340 1.00000
  Sn12 Sn 0.68883 0.52340 0.04680 1.00000
  Sn13 Sn 0.68883 0.52340 0.47660 1.00000
  Sn14 Sn 0.68883 0.95320 0.47660 1.00000
Get direct link