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Li2ZnSiPt4

Alexandria ALEX

Alex-ID: agm034343914 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2ZnSiPt4
Alex-ID
agm034343914
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.73
ų
Cell a
7.3224
Å
Cell b
7.3224
Å
Cell c
7.3224
Å
α angle
33.71
°
β angle
33.71
°
γ angle
33.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnSiPt4
Li
2.00 · 25.0%
Zn
1.00 · 12.5%
Si
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6824
eV/atom
Corrected total energy
-40.3403
eV
Raw total energy
-40.3403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1549
eV
DOS at Fermi level
3.4379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Li2ZnSiPt4

Computed at

2025-02-07 08:42:45

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: agm034343914).

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 agm034343914
data_agm034343914
_cell_length_a     7.32238
_cell_length_b     7.32238
_cell_length_c     7.32238
_cell_angle_alpha  33.70881
_cell_angle_beta   33.70881
_cell_angle_gamma  33.70881
_cell_volume       107.73343
_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 0.24672 0.24672 0.24672 1.00000
  Li2 Li 0.75328 0.75328 0.75328 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.62914 0.62914 0.62914 1.00000
  Pt2 Pt 0.12002 0.12002 0.12002 1.00000
  Pt3 Pt 0.87998 0.87998 0.87998 1.00000
  Pt4 Pt 0.37086 0.37086 0.37086 1.00000
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