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Li2SnPt2

Alexandria ALEX

Alex-ID: agm002929366 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2SnPt2
Alex-ID
agm002929366
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.23
ų
Cell a
3.5028
Å
Cell b
3.5028
Å
Cell c
7.2215
Å
α angle
75.96
°
β angle
75.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SnPt2
Sn
1.00 · 20.0%
Pt
2.00 · 40.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3628
eV/atom
Formation energy
-0.2756
eV/atom
Corrected total energy
-21.3848
eV
Raw total energy
-21.3848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
2.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Li2SnPt LiSnPt2 LiPt

Computed at

2017-06-24 11:36:52

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: agm002929366).

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 agm002929366
data_agm002929366
_cell_length_a     3.50284
_cell_length_b     3.50284
_cell_length_c     7.22154
_cell_angle_alpha  75.96427
_cell_angle_beta   75.96427
_cell_angle_gamma  90.00000
_cell_volume       83.23261
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.39593 0.39593 0.20813 1.00000
  Pt2 Pt 0.60407 0.60407 0.79187 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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