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Li2SiPt

Alexandria ALEX

Alex-ID: agm002849596 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Li2SiPt
Alex-ID
agm002849596
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
124.55
ų
Cell a
7.2840
Å
Cell b
7.2840
Å
Cell c
5.6603
Å
α angle
49.95
°
β angle
49.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SiPt
Si
2.00 · 25.0%
Pt
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4367
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-32.5289
eV
Raw total energy
-32.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
2.3626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2SiPt

Computed at

2017-01-05 06:21:52

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: agm002849596).

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 agm002849596
data_agm002849596
_cell_length_a     7.28402
_cell_length_b     7.28402
_cell_length_c     5.66031
_cell_angle_alpha  49.95198
_cell_angle_beta   49.95198
_cell_angle_gamma  90.00000
_cell_volume       124.54979
_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 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.64048 0.12500 0.25000 1.00000
  Li2 Li 0.10952 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.35952 0.75000 1.00000
  Li4 Li 0.87500 0.89048 0.75000 1.00000
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