Navigation

HEAS Data Platform · Materials Science Database

Li3(ZnCu)4

Alexandria ALEX

Alex-ID: agm003378281 · Space group: Immm (#71)

Basic Information

Formula
Li3(ZnCu)4
Alex-ID
agm003378281
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.81
ų
Cell a
3.6298
Å
Cell b
7.2623
Å
Cell c
7.6140
Å
α angle
118.48
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(ZnCu)4
Li
3.00 · 27.3%
Zn
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-27.3357
eV
Raw total energy
-27.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

LiZn2Cu LiZn Cu

Computed at

2022-02-09 04:04:14.209539

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: agm003378281).

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 agm003378281
data_agm003378281
_cell_length_a     3.62983
_cell_length_b     7.26228
_cell_length_c     7.61401
_cell_angle_alpha  118.48332
_cell_angle_beta   103.79008
_cell_angle_gamma  90.00000
_cell_volume       169.80570
_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 0.11787 0.11787 0.23573 1.00000
  Li2 Li 0.88213 0.88213 0.76427 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.33041 0.13843 0.66082 1.00000
  Zn2 Zn 0.66959 0.47762 0.33918 1.00000
  Zn3 Zn 0.66959 0.86157 0.33918 1.00000
  Zn4 Zn 0.33041 0.52238 0.66082 1.00000
  Cu1 Cu 0.24082 0.74082 0.48164 1.00000
  Cu2 Cu 0.75918 0.25918 0.51836 1.00000
  Cu3 Cu 0.50000 0.83320 0.00000 1.00000
  Cu4 Cu 0.50000 0.16680 1.00000 1.00000
Get direct link