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Li5Mg4Sn

Alexandria ALEX

Alex-ID: agm003659628 · Space group: I4mm (#107)

Basic Information

Formula
Li5Mg4Sn
Alex-ID
agm003659628
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
214.49
ų
Cell a
5.1141
Å
Cell b
6.9627
Å
Cell c
6.9627
Å
α angle
82.25
°
β angle
68.45
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg4Sn
Li
5.00 · 50.0%
Mg
4.00 · 40.0%
Sn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-20.2845
eV
Raw total energy
-20.2845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

LiMg2 LiMg7 Li7Sn2

Computed at

2022-04-06 19:06:12.551592

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: agm003659628).

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 agm003659628
data_agm003659628
_cell_length_a     5.11412
_cell_length_b     6.96275
_cell_length_c     6.96275
_cell_angle_alpha  82.24880
_cell_angle_beta   68.45395
_cell_angle_gamma  68.45395
_cell_volume       214.49267
_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 0.77402 0.36705 0.00012 1.00000
  Li2 Li 0.14108 0.00012 0.63295 1.00000
  Li3 Li 0.77415 0.99988 0.36705 1.00000
  Li4 Li 0.14120 0.63295 0.99988 1.00000
  Li5 Li 0.71681 0.00000 0.00000 1.00000
  Mg1 Mg 0.43258 0.32444 0.67547 1.00000
  Mg2 Mg 0.75702 0.67547 0.67556 1.00000
  Mg3 Mg 0.10805 0.32453 0.32444 1.00000
  Mg4 Mg 0.43248 0.67556 0.32453 1.00000
  Sn1 Sn 0.23292 1.00000 1.00000 1.00000
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