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Li5Zn8Pt

Alexandria ALEX

Alex-ID: agm003681069 · Space group: I-4 (#82)

Basic Information

Formula
Li5Zn8Pt
Alex-ID
agm003681069
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
219.72
ų
Cell a
6.5881
Å
Cell b
6.5881
Å
Cell c
6.5881
Å
α angle
108.09
°
β angle
112.26
°
γ angle
108.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Zn8Pt
Li
5.00 · 35.7%
Zn
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.1205
eV/atom
Corrected total energy
-27.5706
eV
Raw total energy
-27.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_72_spg82

Decomposition

LiZn2 LiZn2Pt Li3Zn4

Computed at

2022-04-10 11:13:15.199410

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: agm003681069).

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 agm003681069
data_agm003681069
_cell_length_a     6.58807
_cell_length_b     6.58807
_cell_length_c     6.58807
_cell_angle_alpha  108.09425
_cell_angle_beta   112.26172
_cell_angle_gamma  108.09425
_cell_volume       219.72306
_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 0.00017 0.29391 0.08238 1.00000
  Li2 Li 0.91762 0.91778 0.21152 1.00000
  Li3 Li 0.78848 0.70609 0.70626 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.29374 0.08222 0.99983 1.00000
  Zn1 Zn 0.11672 0.67825 0.05223 1.00000
  Zn2 Zn 0.94776 0.06448 0.62602 1.00000
  Zn3 Zn 0.76846 0.28397 0.37180 1.00000
  Zn4 Zn 0.62820 0.39665 0.91217 1.00000
  Zn5 Zn 0.51552 0.60335 0.23154 1.00000
  Zn6 Zn 0.56153 0.93552 0.88328 1.00000
  Zn7 Zn 0.37398 0.32175 0.43847 1.00000
  Zn8 Zn 0.08783 0.71603 0.48448 1.00000
  Pt1 Pt 0.25000 0.50000 0.75000 1.00000
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