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Li4Sn5

Alexandria ALEX

Alex-ID: agm005536724 · Space group: C2/m (#12)

Basic Information

Formula
Li4Sn5
Alex-ID
agm005536724
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.00
ų
Cell a
4.3335
Å
Cell b
5.6791
Å
Cell c
9.2297
Å
α angle
74.42
°
β angle
76.42
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sn5
Li
4.00 · 44.4%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2445
eV/atom
Corrected total energy
-29.8700
eV
Raw total energy
-29.8700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1735
eV
DOS at Fermi level
3.9255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_85_spg12

Decomposition

LiSn Sn

Computed at

2023-05-28 07:57:46.816344

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: agm005536724).

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 agm005536724
data_agm005536724
_cell_length_a     4.33348
_cell_length_b     5.67910
_cell_length_c     9.22974
_cell_angle_alpha  74.41913
_cell_angle_beta   76.42278
_cell_angle_gamma  67.57146
_cell_volume       200.00434
_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 0.67335 0.87680 0.77649 1.00000
  Li2 Li 0.32665 0.12320 0.22351 1.00000
  Li3 Li 0.01022 0.31608 0.66347 1.00000
  Li4 Li 0.98978 0.68392 0.33653 1.00000
  Sn1 Sn 0.33487 0.78422 0.54605 1.00000
  Sn2 Sn 0.66513 0.21578 0.45395 1.00000
  Sn3 Sn 0.34180 0.43926 0.87715 1.00000
  Sn4 Sn 0.65820 0.56074 0.12285 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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