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LiTm(SnPt2)2

Alexandria ALEX

Alex-ID: agm004789757 · Space group: R-3m (#166)

Basic Information

Formula
LiTm(SnPt2)2
Alex-ID
agm004789757
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.92
ų
Cell a
4.5505
Å
Cell b
4.5505
Å
Cell c
8.4448
Å
α angle
74.37
°
β angle
74.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm(SnPt2)2
Li
1.00 · 12.5%
Tm
1.00 · 12.5%
Sn
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.7359
eV/atom
Corrected total energy
-44.6305
eV
Raw total energy
-44.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
3.6339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiSnPt TmSnPt2 LiSn3Pt2 TmPt3

Computed at

2022-07-17 01:16:15.358405

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: agm004789757).

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 agm004789757
data_agm004789757
_cell_length_a     4.55051
_cell_length_b     4.55051
_cell_length_c     8.44476
_cell_angle_alpha  74.36975
_cell_angle_beta   74.36975
_cell_angle_gamma  60.00000
_cell_volume       143.92392
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75569 0.75569 0.73294 1.00000
  Sn2 Sn 0.24431 0.24431 0.26706 1.00000
  Pt1 Pt 0.39394 0.39394 0.81818 1.00000
  Pt2 Pt 0.87108 0.87108 0.38675 1.00000
  Pt3 Pt 0.12892 0.12892 0.61325 1.00000
  Pt4 Pt 0.60606 0.60606 0.18182 1.00000
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