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Li2Th(SiPt)2

Alexandria ALEX

Alex-ID: agm024207579 · Space group: R-3m (#166)

Basic Information

Formula
Li2Th(SiPt)2
Alex-ID
agm024207579
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.82
ų
Cell a
7.9605
Å
Cell b
7.9605
Å
Cell c
7.9605
Å
α angle
30.87
°
β angle
30.87
°
γ angle
30.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th(SiPt)2
Li
2.00 · 28.6%
Th
1.00 · 14.3%
Si
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.8522
eV/atom
Corrected total energy
-40.2376
eV
Raw total energy
-40.2376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0692
eV
DOS at Fermi level
2.6263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

ThSiPt Li2SiPt

Computed at

2024-11-02 00:48:46.837858

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: agm024207579).

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 agm024207579
data_agm024207579
_cell_length_a     7.96053
_cell_length_b     7.96053
_cell_length_c     7.96053
_cell_angle_alpha  30.87359
_cell_angle_beta   30.87359
_cell_angle_gamma  30.87359
_cell_volume       117.81580
_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 0.85824 0.85824 0.85824 1.00000
  Li2 Li 0.14176 0.14176 0.14176 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.43760 0.43760 0.43760 1.00000
  Si2 Si 0.56240 0.56240 0.56240 1.00000
  Pt1 Pt 0.25358 0.25358 0.25358 1.00000
  Pt2 Pt 0.74642 0.74642 0.74642 1.00000
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