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Li2TmSn4

Alexandria ALEX

Alex-ID: agm005991932 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2TmSn4
Alex-ID
agm005991932
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.60
ų
Cell a
6.0989
Å
Cell b
6.0989
Å
Cell c
6.0989
Å
α angle
108.62
°
β angle
109.90
°
γ angle
109.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TmSn4
Li
2.00 · 28.6%
Tm
1.00 · 14.3%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-26.5275
eV
Raw total energy
-26.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

TmSn2 LiSn

Computed at

2023-10-13 17:52:50

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: agm005991932).

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 agm005991932
data_agm005991932
_cell_length_a     6.09886
_cell_length_b     6.09886
_cell_length_c     6.09886
_cell_angle_alpha  108.61716
_cell_angle_beta   109.89993
_cell_angle_gamma  109.89993
_cell_volume       174.60274
_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
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.50000 0.00000 1.00000
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