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Li2SnPt3

Alexandria ALEX

Alex-ID: agm034403082 · Space group: Cmmm (#65)

Basic Information

Formula
Li2SnPt3
Alex-ID
agm034403082
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.17
ų
Cell a
6.3696
Å
Cell b
6.3696
Å
Cell c
3.7000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SnPt3
Li
2.00 · 33.3%
Sn
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.6011
eV/atom
Corrected total energy
-29.7011
eV
Raw total energy
-29.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
1.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5274_spg1

Decomposition

LiSnPt2 LiPt

Computed at

2025-04-15 06:32:34

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: agm034403082).

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 agm034403082
data_agm034403082
_cell_length_a     6.36961
_cell_length_b     6.36961
_cell_length_c     3.69997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.60203
_cell_volume       91.17196
_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 0.17210 0.82790 0.00000 1.00000
  Li2 Li 0.82790 0.17210 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.67218 0.32782 0.50000 1.00000
  Pt3 Pt 0.32782 0.67218 0.50000 1.00000
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