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LiSmSnPt2

Alexandria ALEX

Alex-ID: agm048629045 · Space group: I-4m2 (#119)

Basic Information

Formula
LiSmSnPt2
Alex-ID
agm048629045
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
101.22
ų
Cell a
6.9778
Å
Cell b
6.9778
Å
Cell c
6.9778
Å
α angle
146.85
°
β angle
146.85
°
γ angle
47.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmSnPt2
Li
1.00 · 20.0%
Sm
1.00 · 20.0%
Sn
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.8747
eV/atom
Corrected total energy
-27.1899
eV
Raw total energy
-27.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

Sm3Pt5 Sm15Pt32 Li2SnPt SmSnPt

Computed at

2025-04-14 11:40:13

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: agm048629045).

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 agm048629045
data_agm048629045
_cell_length_a     6.97777
_cell_length_b     6.97777
_cell_length_c     6.97777
_cell_angle_alpha  146.84547
_cell_angle_beta   146.84547
_cell_angle_gamma  47.59264
_cell_volume       101.21677
_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 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.10488 0.10488 0.00000 1.00000
  Pt2 Pt 0.89512 0.89512 0.00000 1.00000
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