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Li3SmPt2

Alexandria ALEX

Alex-ID: agm005806885 · Space group: C2/m (#12)

Basic Information

Formula
Li3SmPt2
Alex-ID
agm005806885
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.48
ų
Cell a
4.1683
Å
Cell b
7.1736
Å
Cell c
8.3619
Å
α angle
117.06
°
β angle
90.00
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3SmPt2
Li
6.00 · 50.0%
Sm
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-53.1922
eV
Raw total energy
-53.1922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

LiSmPt Li2Pt

Computed at

2023-08-22 09:48:21.040492

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: agm005806885).

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 agm005806885
data_agm005806885
_cell_length_a     4.16833
_cell_length_b     7.17364
_cell_length_c     8.36191
_cell_angle_alpha  117.06238
_cell_angle_beta   90.00000
_cell_angle_gamma  106.88974
_cell_volume       210.47865
_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 0.28216 0.56433 0.45792 1.00000
  Li2 Li 0.94102 0.88205 0.60758 1.00000
  Li3 Li 0.58313 0.16625 0.68687 1.00000
  Li4 Li 0.41687 0.83375 0.31313 1.00000
  Li5 Li 0.05898 0.11795 0.39242 1.00000
  Li6 Li 0.71784 0.43567 0.54208 1.00000
  Sm1 Sm 0.86400 0.72801 0.98050 1.00000
  Sm2 Sm 0.13600 0.27199 0.01950 1.00000
  Pt1 Pt 0.43984 0.87967 0.80894 1.00000
  Pt2 Pt 0.56016 0.12033 0.19106 1.00000
  Pt3 Pt 0.79032 0.58064 0.26311 1.00000
  Pt4 Pt 0.20968 0.41936 0.73689 1.00000
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