Navigation

HEAS Data Platform · Materials Science Database

Li3Sn3Pt2

Alexandria ALEX

Alex-ID: agm010029982 · Space group: Cmcm (#63)

Basic Information

Formula
Li3Sn3Pt2
Alex-ID
agm010029982
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
308.44
ų
Cell a
5.5506
Å
Cell b
5.5506
Å
Cell c
13.3480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sn3Pt2
Li
6.00 · 37.5%
Sn
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.4741
eV/atom
Corrected total energy
-67.4378
eV
Raw total energy
-67.4378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

Li2Sn2Pt Li2SnPt LiSn3Pt2

Computed at

2024-03-17 08:21:36.383850

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: agm010029982).

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 agm010029982
data_agm010029982
_cell_length_a     5.55056
_cell_length_b     5.55056
_cell_length_c     13.34798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.40650
_cell_volume       308.44055
_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 0.06787 0.93213 0.89715 1.00000
  Li2 Li 0.93213 0.06787 0.39715 1.00000
  Li3 Li 0.06787 0.93213 0.60285 1.00000
  Li4 Li 0.93213 0.06787 0.10285 1.00000
  Li5 Li 0.29021 0.70979 0.75000 1.00000
  Li6 Li 0.70979 0.29021 0.25000 1.00000
  Sn1 Sn 0.36430 0.63570 0.95717 1.00000
  Sn2 Sn 0.63570 0.36430 0.45717 1.00000
  Sn3 Sn 0.36430 0.63570 0.54283 1.00000
  Sn4 Sn 0.63570 0.36430 0.04283 1.00000
  Sn5 Sn 0.57213 0.42787 0.75000 1.00000
  Sn6 Sn 0.42787 0.57213 0.25000 1.00000
  Pt1 Pt 0.21743 0.78257 0.37161 1.00000
  Pt2 Pt 0.78257 0.21743 0.87161 1.00000
  Pt3 Pt 0.21743 0.78257 0.12839 1.00000
  Pt4 Pt 0.78257 0.21743 0.62839 1.00000
Get direct link