Navigation

HEAS Data Platform · Materials Science Database

Li(ZnPd)3

Alexandria ALEX

Alex-ID: agm005992105 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li(ZnPd)3
Alex-ID
agm005992105
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.02
ų
Cell a
6.0731
Å
Cell b
6.0731
Å
Cell c
5.8860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ZnPd)3
Li
2.00 · 14.3%
Zn
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-49.1914
eV
Raw total energy
-49.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1065
eV
DOS at Fermi level
3.6214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LiZn2Pd LiZn5Pd6 LiZnPd2

Computed at

2023-08-06 06:14:58.248482

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: agm005992105).

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 agm005992105
data_agm005992105
_cell_length_a     6.07310
_cell_length_b     6.07310
_cell_length_c     5.88600
_cell_angle_alpha  90.00044
_cell_angle_beta   90.00044
_cell_angle_gamma  91.49373
_cell_volume       217.01697
_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 0.27687 0.27687 0.00001 1.00000
  Li2 Li 0.72313 0.72313 0.99999 1.00000
  Zn1 Zn 0.26717 0.26717 0.50001 1.00000
  Zn2 Zn 0.26913 0.73087 0.50000 1.00000
  Zn3 Zn 0.73087 0.26913 0.50000 1.00000
  Zn4 Zn 0.24507 0.75492 1.00000 1.00000
  Zn5 Zn 0.75492 0.24508 0.00000 1.00000
  Zn6 Zn 0.73283 0.73283 0.49999 1.00000
  Pd1 Pd 1.00000 1.00000 0.74394 1.00000
  Pd2 Pd 0.50000 0.00000 0.25021 1.00000
  Pd3 Pd 0.00000 0.50000 0.25021 1.00000
  Pd4 Pd 0.50000 1.00000 0.74979 1.00000
  Pd5 Pd 1.00000 0.50000 0.74979 1.00000
  Pd6 Pd 0.00000 0.00000 0.25606 1.00000
Get direct link