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Li2Th3Sn4

Alexandria ALEX

Alex-ID: agm005604953 · Space group: C2/m (#12)

Basic Information

Formula
Li2Th3Sn4
Alex-ID
agm005604953
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.43
ų
Cell a
4.6342
Å
Cell b
6.2886
Å
Cell c
9.0567
Å
α angle
107.99
°
β angle
90.00
°
γ angle
111.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th3Sn4
Li
2.00 · 22.2%
Th
3.00 · 33.3%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.5036
eV/atom
Corrected total energy
-46.6383
eV
Raw total energy
-46.6383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
4.2141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Li4Th3Sn4 ThSn2 Th5Sn4

Computed at

2023-06-27 09:23:35.580614

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: agm005604953).

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 agm005604953
data_agm005604953
_cell_length_a     4.63416
_cell_length_b     6.28861
_cell_length_c     9.05668
_cell_angle_alpha  107.99193
_cell_angle_beta   90.00000
_cell_angle_gamma  111.62047
_cell_volume       231.42502
_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 0.68219 0.36437 0.35560 1.00000
  Li2 Li 0.31781 0.63563 0.64440 1.00000
  Th1 Th 0.62645 0.25289 0.68807 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.37355 0.74711 0.31193 1.00000
  Sn1 Sn 0.70996 0.41993 0.07744 1.00000
  Sn2 Sn 0.29004 0.58007 0.92256 1.00000
  Sn3 Sn 0.91126 0.82252 0.60541 1.00000
  Sn4 Sn 0.08874 0.17748 0.39459 1.00000
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