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Li(ThSn)2

Alexandria ALEX

Alex-ID: agm005933337 · Space group: Immm (#71)

Basic Information

Formula
Li(ThSn)2
Alex-ID
agm005933337
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.51
ų
Cell a
4.4332
Å
Cell b
6.2016
Å
Cell c
6.2015
Å
α angle
61.72
°
β angle
69.06
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ThSn)2
Li
1.00 · 20.0%
Th
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.4605
eV/atom
Corrected total energy
-27.0670
eV
Raw total energy
-27.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Li4Th3Sn4 Th5Sn4

Computed at

2023-08-05 18:22:58.055225

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: agm005933337).

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 agm005933337
data_agm005933337
_cell_length_a     4.43323
_cell_length_b     6.20155
_cell_length_c     6.20145
_cell_angle_alpha  61.71972
_cell_angle_beta   69.05728
_cell_angle_gamma  69.05764
_cell_volume       136.51087
_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 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.70633 0.79364 0.29370 1.00000
  Th2 Th 0.29367 0.20636 0.70630 1.00000
  Sn1 Sn 0.00002 0.23209 0.26788 1.00000
  Sn2 Sn 0.99998 0.76791 0.73212 1.00000
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