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LiSi4Pt

Alexandria ALEX

Alex-ID: agm002219331 · Space group: I4/mcm (#140)

Basic Information

Formula
LiSi4Pt
Alex-ID
agm002219331
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
174.81
ų
Cell a
5.8898
Å
Cell b
5.8898
Å
Cell c
6.5379
Å
α angle
116.78
°
β angle
116.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSi4Pt
Si
8.00 · 66.7%
Pt
2.00 · 16.7%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-61.6941
eV
Raw total energy
-61.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.3928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_160_spg140

Decomposition

LiSi5Pt3 Li3(SiPt)2 Si

Computed at

2018-07-19 18:27:52

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: agm002219331).

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 agm002219331
data_agm002219331
_cell_length_a     5.88985
_cell_length_b     5.88985
_cell_length_c     6.53787
_cell_angle_alpha  116.77656
_cell_angle_beta   116.77656
_cell_angle_gamma  90.00056
_cell_volume       174.80942
_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
  Si1 Si 0.51663 0.73002 0.74666 1.00000
  Si2 Si 0.01663 0.51663 0.74665 1.00000
  Si3 Si 0.73002 0.23002 0.74666 1.00000
  Si4 Si 0.26998 0.76998 0.25334 1.00000
  Si5 Si 0.98337 0.48337 0.25335 1.00000
  Si6 Si 0.48337 0.26998 0.25334 1.00000
  Si7 Si 0.76998 0.98337 0.25334 1.00000
  Si8 Si 0.23002 0.01663 0.74666 1.00000
  Pt1 Pt 0.75000 0.75000 0.50000 1.00000
  Pt2 Pt 0.25000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
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