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Li12Ga2Sn5

Alexandria ALEX

Alex-ID: agm003369735 · Space group: C2/m (#12)

Basic Information

Formula
Li12Ga2Sn5
Alex-ID
agm003369735
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.87
ų
Cell a
5.5357
Å
Cell b
7.8683
Å
Cell c
9.8871
Å
α angle
99.45
°
β angle
90.00
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Ga2Sn5
Li
12.00 · 63.2%
Ga
2.00 · 10.5%
Sn
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.2071
eV/atom
Corrected total energy
-52.9727
eV
Raw total energy
-52.9727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0788
eV
DOS at Fermi level
4.3493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_78_spg12

Decomposition

LiGa Li2Sn

Computed at

2022-02-07 01:58:45.376490

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: agm003369735).

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 agm003369735
data_agm003369735
_cell_length_a     5.53571
_cell_length_b     7.86826
_cell_length_c     9.88707
_cell_angle_alpha  99.44938
_cell_angle_beta   90.00000
_cell_angle_gamma  110.59589
_cell_volume       396.87179
_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 0.96811 0.93621 0.21726 1.00000
  Li2 Li 0.06362 0.61663 0.85306 1.00000
  Li3 Li 0.55301 0.61663 0.85306 1.00000
  Li4 Li 0.11915 0.71358 0.36093 1.00000
  Li5 Li 0.59443 0.71358 0.36093 1.00000
  Li6 Li 0.47497 0.94995 0.65260 1.00000
  Li7 Li 0.52503 0.05005 0.34740 1.00000
  Li8 Li 0.88085 0.28642 0.63907 1.00000
  Li9 Li 0.40557 0.28642 0.63907 1.00000
  Li10 Li 0.93638 0.38337 0.14694 1.00000
  Li11 Li 0.44699 0.38337 0.14694 1.00000
  Li12 Li 0.03189 0.06379 0.78274 1.00000
  Ga1 Ga 0.76870 0.00000 0.00000 1.00000
  Ga2 Ga 0.23130 1.00000 1.00000 1.00000
  Sn1 Sn 0.28616 0.57232 0.56876 1.00000
  Sn2 Sn 0.37094 0.74187 0.11100 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.62906 0.25813 0.88900 1.00000
  Sn5 Sn 0.71384 0.42768 0.43124 1.00000
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