Navigation

HEAS Data Platform · Materials Science Database

Li2Zn7Pd

Alexandria ALEX

Alex-ID: agm005861007 · Space group: P3m1 (#156)

Basic Information

Formula
Li2Zn7Pd
Alex-ID
agm005861007
Elements
3
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
163.30
ų
Cell a
4.2677
Å
Cell b
4.2677
Å
Cell c
10.3532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn7Pd
Li
2.00 · 20.0%
Zn
7.00 · 70.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-19.0970
eV
Raw total energy
-19.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_245_spg156

Decomposition

Li2Zn5Pd LiZn3 Zn3Pd

Computed at

2023-07-26 09:07:02.092503

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: agm005861007).

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 agm005861007
data_agm005861007
_cell_length_a     4.26768
_cell_length_b     4.26767
_cell_length_c     10.35319
_cell_angle_alpha  90.00071
_cell_angle_beta   89.99973
_cell_angle_gamma  120.00021
_cell_volume       163.29981
_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 0.33333 0.66667 0.77440 1.00000
  Li2 Li 0.66667 0.33333 0.34896 1.00000
  Zn1 Zn 0.66667 0.33333 0.59822 1.00000
  Zn2 Zn 0.66667 0.33333 0.84816 1.00000
  Zn3 Zn 1.00000 1.00000 0.67224 1.00000
  Zn4 Zn 1.00000 1.00000 0.19745 1.00000
  Zn5 Zn 0.33333 0.66667 0.50372 1.00000
  Zn6 Zn 0.33333 0.66667 0.03693 1.00000
  Zn7 Zn 0.66667 0.33333 0.10069 1.00000
  Pd1 Pd 1.00000 1.00000 0.93579 1.00000
Get direct link