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Li6ZnPd2

Alexandria ALEX

Alex-ID: agm003484553 · Space group: P6/mmm (#191)

Basic Information

Formula
Li6ZnPd2
Alex-ID
agm003484553
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
131.36
ų
Cell a
2.6476
Å
Cell b
8.0016
Å
Cell c
8.0016
Å
α angle
56.48
°
β angle
71.05
°
γ angle
71.05
°

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
0.0468
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-25.6971
eV
Raw total energy
-25.6971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.7822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

Li15Pd4 Li2ZnPd Li

Computed at

2022-02-28 11:19:21.984709

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: agm003484553).

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 agm003484553
data_agm003484553
_cell_length_a     2.64758
_cell_length_b     8.00157
_cell_length_c     8.00157
_cell_angle_alpha  56.47679
_cell_angle_beta   71.05017
_cell_angle_gamma  71.05017
_cell_volume       131.36463
_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 0.16061 0.99999 0.34021 1.00000
  Li2 Li 0.84039 0.00003 0.65978 1.00000
  Li3 Li 0.84039 0.65978 0.00003 1.00000
  Li4 Li 0.49898 0.34001 0.65999 1.00000
  Li5 Li 0.49898 0.65999 0.34001 1.00000
  Li6 Li 0.16061 0.34021 0.99999 1.00000
  Zn1 Zn 0.00005 1.00000 1.00000 1.00000
  Pd1 Pd 0.33364 0.33328 0.33328 1.00000
  Pd2 Pd 0.66634 0.66672 0.66672 1.00000
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