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LiSn3Pt

Alexandria ALEX

Alex-ID: agm005809582 · Space group: P2_1/m (#11)

Basic Information

Formula
LiSn3Pt
Alex-ID
agm005809582
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
232.21
ų
Cell a
4.8244
Å
Cell b
5.6468
Å
Cell c
9.1263
Å
α angle
90.01
°
β angle
89.99
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSn3Pt
Li
2.00 · 20.0%
Sn
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-43.3718
eV
Raw total energy
-43.3718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
4.3711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6457_spg11

Decomposition

LiSn LiSn3Pt2 Sn

Computed at

2023-07-04 15:14:26.430471

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: agm005809582).

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 agm005809582
data_agm005809582
_cell_length_a     4.82443
_cell_length_b     5.64684
_cell_length_c     9.12630
_cell_angle_alpha  90.00598
_cell_angle_beta   89.99151
_cell_angle_gamma  110.93731
_cell_volume       232.20978
_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 0.82966 0.66517 0.24999 1.00000
  Li2 Li 0.17034 0.33483 0.75001 1.00000
  Sn1 Sn 0.66294 0.31062 0.98280 1.00000
  Sn2 Sn 0.33706 0.68938 0.01720 1.00000
  Sn3 Sn 0.66298 0.31059 0.51719 1.00000
  Sn4 Sn 0.33702 0.68941 0.48281 1.00000
  Sn5 Sn 0.08045 0.22364 0.25002 1.00000
  Sn6 Sn 0.91955 0.77636 0.74998 1.00000
  Pt1 Pt 0.48696 0.00624 0.25000 1.00000
  Pt2 Pt 0.51304 0.99376 0.75000 1.00000
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