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Li2Sm(SnPt)2

Alexandria ALEX

Alex-ID: agm024492928 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Sm(SnPt)2
Alex-ID
agm024492928
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.60
ų
Cell a
7.8311
Å
Cell b
7.8311
Å
Cell c
7.8311
Å
α angle
34.52
°
β angle
34.52
°
γ angle
34.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm(SnPt)2
Li
2.00 · 28.6%
Sm
1.00 · 14.3%
Sn
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.7931
eV/atom
Corrected total energy
-34.2847
eV
Raw total energy
-34.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li2SnPt SmSnPt

Computed at

2025-06-24 16:53:20

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: agm024492928).

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 agm024492928
data_agm024492928
_cell_length_a     7.83111
_cell_length_b     7.83111
_cell_length_c     7.83111
_cell_angle_alpha  34.52074
_cell_angle_beta   34.52074
_cell_angle_gamma  34.52074
_cell_volume       137.60180
_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 0.14426 0.14426 0.14426 1.00000
  Li2 Li 0.85574 0.85574 0.85574 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.57354 0.57354 0.57354 1.00000
  Sn2 Sn 0.42646 0.42646 0.42646 1.00000
  Pt1 Pt 0.73910 0.73910 0.73910 1.00000
  Pt2 Pt 0.26090 0.26090 0.26090 1.00000
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