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Li4Zn5Pd2

Alexandria ALEX

Alex-ID: agm005669408 · Space group: C2/m (#12)

Basic Information

Formula
Li4Zn5Pd2
Alex-ID
agm005669408
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.36
ų
Cell a
5.2393
Å
Cell b
5.2393
Å
Cell c
6.8602
Å
α angle
88.05
°
β angle
88.05
°
γ angle
60.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn5Pd2
Li
4.00 · 36.4%
Zn
5.00 · 45.5%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-28.0090
eV
Raw total energy
-28.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
3.7687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_450_spg12

Decomposition

Li3Zn3Pd2 LiZn2Pd LiZn

Computed at

2023-06-22 01:09:30.881230

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: agm005669408).

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 agm005669408
data_agm005669408
_cell_length_a     5.23931
_cell_length_b     5.23931
_cell_length_c     6.86023
_cell_angle_alpha  88.04732
_cell_angle_beta   88.04743
_cell_angle_gamma  60.86393
_cell_volume       164.35873
_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 0.32181 0.32182 0.48520 1.00000
  Li2 Li 0.67819 0.67818 0.51480 1.00000
  Li3 Li 0.64836 0.64836 0.87896 1.00000
  Li4 Li 0.35164 0.35164 0.12104 1.00000
  Zn1 Zn 0.64951 0.14530 0.80886 1.00000
  Zn2 Zn 0.35049 0.85470 0.19114 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.14530 0.64951 0.80887 1.00000
  Zn5 Zn 0.85470 0.35049 0.19113 1.00000
  Pd1 Pd 0.14765 0.14765 0.83272 1.00000
  Pd2 Pd 0.85235 0.85235 0.16728 1.00000
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