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Li2Zn2Cu2Pd

Alexandria ALEX

Alex-ID: agm024016337 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zn2Cu2Pd
Alex-ID
agm024016337
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.84
ų
Cell a
4.6028
Å
Cell b
4.6028
Å
Cell c
5.9188
Å
α angle
82.65
°
β angle
97.35
°
γ angle
130.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2Cu2Pd
Li
2.00 · 28.6%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-21.6459
eV
Raw total energy
-21.6459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
1.9965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

LiZn Li3Zn3Pd2 Cu

Computed at

2025-05-05 04:37:28

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: agm024016337).

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 agm024016337
data_agm024016337
_cell_length_a     4.60279
_cell_length_b     4.60279
_cell_length_c     5.91882
_cell_angle_alpha  82.64873
_cell_angle_beta   97.35127
_cell_angle_gamma  130.89557
_cell_volume       93.84354
_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 0.42572 0.57428 0.28567 1.00000
  Li2 Li 0.57428 0.42572 0.71433 1.00000
  Zn1 Zn 0.28753 0.71247 0.84249 1.00000
  Zn2 Zn 0.71247 0.28753 0.15751 1.00000
  Cu1 Cu 0.85565 0.14435 0.56537 1.00000
  Cu2 Cu 0.14435 0.85565 0.43463 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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