Navigation

HEAS Data Platform · Materials Science Database

Li2ZnCu8

Alexandria ALEX

Alex-ID: agm005926232 · Space group: Immm (#71)

Basic Information

Formula
Li2ZnCu8
Alex-ID
agm005926232
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.99
ų
Cell a
3.9803
Å
Cell b
6.3032
Å
Cell c
6.6440
Å
α angle
118.32
°
β angle
107.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnCu8
Li
2.00 · 18.2%
Zn
1.00 · 9.1%
Cu
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-37.4143
eV
Raw total energy
-37.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
3.1874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

LiZn Cu LiCu2

Computed at

2023-10-20 15:58:03

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: agm005926232).

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 agm005926232
data_agm005926232
_cell_length_a     3.98028
_cell_length_b     6.30321
_cell_length_c     6.64396
_cell_angle_alpha  118.31706
_cell_angle_beta   107.43004
_cell_angle_gamma  90.00000
_cell_volume       137.98530
_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 0.20509 0.70510 0.41019 1.00000
  Li2 Li 0.79491 0.29490 0.58981 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.64679 0.85090 0.29358 1.00000
  Cu2 Cu 0.35322 0.55732 0.70643 1.00000
  Cu3 Cu 0.15338 0.15338 0.30676 1.00000
  Cu4 Cu 1.00000 0.29998 0.99999 1.00000
  Cu5 Cu 0.84662 0.84662 0.69324 1.00000
  Cu6 Cu 0.64678 0.44268 0.29357 1.00000
  Cu7 Cu 0.35321 0.14910 0.70642 1.00000
  Cu8 Cu 0.00000 0.70002 0.00001 1.00000
Get direct link