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Li3ZnPd2

Alexandria ALEX

Alex-ID: agm034763734 · Space group: P4mm (#99)

Basic Information

Formula
Li3ZnPd2
Alex-ID
agm034763734
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
85.26
ų
Cell a
3.1814
Å
Cell b
3.1814
Å
Cell c
8.4243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ZnPd2
Li
3.00 · 50.0%
Zn
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.3935
eV/atom
Corrected total energy
-19.7666
eV
Raw total energy
-19.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

LiZnPd2 Li2Pd Li2ZnPd

Computed at

2025-04-13 16:27:15

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: agm034763734).

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 agm034763734
data_agm034763734
_cell_length_a     3.18139
_cell_length_b     3.18139
_cell_length_c     8.42435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.26499
_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 0.00000 0.00000 0.40572 1.00000
  Li2 Li 0.00000 0.00000 0.08753 1.00000
  Li3 Li 0.50000 0.50000 0.59115 1.00000
  Zn1 Zn 0.50000 0.50000 0.91550 1.00000
  Pd1 Pd 0.50000 0.50000 0.24366 1.00000
  Pd2 Pd 0.00000 0.00000 0.75643 1.00000
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