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LiSiPt4

Alexandria ALEX

Alex-ID: agm005455600 · Space group: F-43m (#216)

Basic Information

Formula
LiSiPt4
Alex-ID
agm005455600
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
103.30
ų
Cell a
5.2667
Å
Cell b
5.2667
Å
Cell c
5.2667
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSiPt4
Li
1.00 · 16.7%
Si
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5434
eV/atom
Formation energy
-0.0610
eV/atom
Corrected total energy
-32.0550
eV
Raw total energy
-32.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Li2SiPt5 LiPt3 SiPt2

Computed at

2023-03-21 10:40:37.135711

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: agm005455600).

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 agm005455600
data_agm005455600
_cell_length_a     5.26675
_cell_length_b     5.26675
_cell_length_c     5.26675
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       103.30283
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.75000 0.75000 1.00000
  Pt1 Pt 0.87484 0.37505 0.37505 1.00000
  Pt2 Pt 0.37505 0.37505 0.87484 1.00000
  Pt3 Pt 0.37505 0.87484 0.37505 1.00000
  Pt4 Pt 0.37505 0.37505 0.37505 1.00000
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