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LiThSn2

Alexandria ALEX

Alex-ID: agm005684661 · Space group: I4/mmm (#139)

Basic Information

Formula
LiThSn2
Alex-ID
agm005684661
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.14
ų
Cell a
4.5119
Å
Cell b
4.5119
Å
Cell c
10.3831
Å
α angle
102.55
°
β angle
102.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThSn2
Li
2.00 · 25.0%
Th
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.4684
eV/atom
Corrected total energy
-38.4310
eV
Raw total energy
-38.4310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

Li8Sn3 Li4Th3Sn4 ThSn2

Computed at

2023-07-12 05:41:38.066452

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: agm005684661).

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 agm005684661
data_agm005684661
_cell_length_a     4.51186
_cell_length_b     4.51186
_cell_length_c     10.38314
_cell_angle_alpha  102.54866
_cell_angle_beta   102.54865
_cell_angle_gamma  90.00001
_cell_volume       201.14314
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.12053 0.12053 0.24106 1.00000
  Th2 Th 0.87947 0.87947 0.75894 1.00000
  Sn1 Sn 0.33247 0.33247 0.66495 1.00000
  Sn2 Sn 0.66753 0.66753 0.33505 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.50000 0.00000 1.00000
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