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Li6ZnPd2

Alexandria ALEX

Alex-ID: agm005661644 · Space group: Immm (#71)

Basic Information

Formula
Li6ZnPd2
Alex-ID
agm005661644
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.85
ų
Cell a
4.1944
Å
Cell b
5.2343
Å
Cell c
7.1915
Å
α angle
111.34
°
β angle
106.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6ZnPd2
Li
6.00 · 66.7%
Zn
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.1652
eV/atom
Corrected total energy
-24.6332
eV
Raw total energy
-24.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
2.6256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Li15Pd4 Li2ZnPd Li

Computed at

2023-07-08 13:06:40.403247

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: agm005661644).

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 agm005661644
data_agm005661644
_cell_length_a     4.19435
_cell_length_b     5.23431
_cell_length_c     7.19150
_cell_angle_alpha  111.34138
_cell_angle_beta   106.74410
_cell_angle_gamma  90.00001
_cell_volume       139.84813
_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 0.69638 0.94858 0.39175 1.00000
  Li2 Li 0.30362 0.05142 0.60825 1.00000
  Li3 Li 0.30362 0.55683 0.60825 1.00000
  Li4 Li 0.50000 0.27952 1.00000 1.00000
  Li5 Li 0.50000 0.72048 1.00000 1.00000
  Li6 Li 0.69638 0.44317 0.39175 1.00000
  Zn1 Zn 0.00000 0.00000 0.00001 1.00000
  Pd1 Pd 0.89235 0.39211 0.78422 1.00000
  Pd2 Pd 0.10764 0.60789 0.21578 1.00000
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