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Li2In4Sn3

Alexandria ALEX

Alex-ID: agm005667266 · Space group: C2/c (#15)

Basic Information

Formula
Li2In4Sn3
Alex-ID
agm005667266
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
443.79
ų
Cell a
5.4253
Å
Cell b
9.3873
Å
Cell c
9.3868
Å
α angle
70.61
°
β angle
81.68
°
γ angle
81.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In4Sn3
Li
4.00 · 22.2%
In
8.00 · 44.4%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.0901
eV/atom
Corrected total energy
-55.4519
eV
Raw total energy
-55.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
6.9333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Sn In LiSn

Computed at

2023-06-27 08:50:37.935343

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: agm005667266).

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 agm005667266
data_agm005667266
_cell_length_a     5.42528
_cell_length_b     9.38726
_cell_length_c     9.38676
_cell_angle_alpha  70.60992
_cell_angle_beta   81.68210
_cell_angle_gamma  81.67611
_cell_volume       443.79217
_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 0.17981 0.74041 0.46772 1.00000
  Li2 Li 0.32020 0.53228 0.25958 1.00000
  Li3 Li 0.82019 0.25959 0.53228 1.00000
  Li4 Li 0.67980 0.46772 0.74042 1.00000
  In1 In 0.52142 0.06774 0.81459 1.00000
  In2 In 0.97860 0.18540 0.93227 1.00000
  In3 In 0.47858 0.93226 0.18541 1.00000
  In4 In 0.02140 0.81460 0.06773 1.00000
  In5 In 0.62856 0.82303 0.59006 1.00000
  In6 In 0.87145 0.40994 0.17697 1.00000
  In7 In 0.37144 0.17697 0.40994 1.00000
  In8 In 0.12855 0.59006 0.82303 1.00000
  Sn1 Sn 0.07668 0.94570 0.68647 1.00000
  Sn2 Sn 0.42333 0.31352 0.05430 1.00000
  Sn3 Sn 0.92332 0.05430 0.31353 1.00000
  Sn4 Sn 0.57667 0.68648 0.94570 1.00000
  Sn5 Sn 0.24998 0.40122 0.59878 1.00000
  Sn6 Sn 0.75003 0.59878 0.40122 1.00000
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