Navigation

HEAS Data Platform · Materials Science Database

Li2Zn4PdPt

Alexandria ALEX

Alex-ID: agm018480960 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2Zn4PdPt
Alex-ID
agm018480960
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
113.88
ų
Cell a
4.3867
Å
Cell b
4.3867
Å
Cell c
5.9182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn4PdPt
Li
2.00 · 25.0%
Zn
4.00 · 50.0%
Pd
1.00 · 12.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-24.2266
eV
Raw total energy
-24.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_62_spg10

Decomposition

Li2Zn4PdPt

Computed at

2024-11-02 00:38:40.535566

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: agm018480960).

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 agm018480960
data_agm018480960
_cell_length_a     4.38667
_cell_length_b     4.38667
_cell_length_c     5.91820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.88321
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.75046 1.00000
  Zn2 Zn 0.50000 0.00000 0.24954 1.00000
  Zn3 Zn 0.00000 0.50000 0.24954 1.00000
  Zn4 Zn 0.00000 0.50000 0.75046 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link