Navigation

HEAS Data Platform · Materials Science Database

Li2Zn2Cu3

Alexandria ALEX

Alex-ID: agm024493073 · Space group: R-3m (#166)

Basic Information

Formula
Li2Zn2Cu3
Alex-ID
agm024493073
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
89.95
ų
Cell a
6.4380
Å
Cell b
6.4380
Å
Cell c
6.4380
Å
α angle
37.80
°
β angle
37.80
°
γ angle
37.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2Cu3
Li
2.00 · 28.6%
Zn
2.00 · 28.6%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-19.5203
eV
Raw total energy
-19.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

LiZn Cu

Computed at

2025-05-19 09:41:24

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: agm024493073).

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 agm024493073
data_agm024493073
_cell_length_a     6.43800
_cell_length_b     6.43800
_cell_length_c     6.43800
_cell_angle_alpha  37.79959
_cell_angle_beta   37.79959
_cell_angle_gamma  37.79959
_cell_volume       89.94533
_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 0.42853 0.42853 0.42853 1.00000
  Li2 Li 0.57147 0.57147 0.57147 1.00000
  Zn1 Zn 0.28273 0.28273 0.28273 1.00000
  Zn2 Zn 0.71727 0.71727 0.71727 1.00000
  Cu1 Cu 0.85855 0.85855 0.85855 1.00000
  Cu2 Cu 0.14145 0.14145 0.14145 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
Get direct link