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Li2ZnCu6

Alexandria ALEX

Alex-ID: agm003489136 · Space group: C2/m (#12)

Basic Information

Formula
Li2ZnCu6
Alex-ID
agm003489136
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.69
ų
Cell a
6.5471
Å
Cell b
4.5674
Å
Cell c
4.5674
Å
α angle
66.26
°
β angle
77.38
°
γ angle
77.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnCu6
Li
2.00 · 22.2%
Zn
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
0.0388
eV/atom
Corrected total energy
-29.7165
eV
Raw total energy
-29.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
3.2888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_675_spg12

Decomposition

LiZn Cu LiCu2

Computed at

2022-02-28 11:08:32.364849

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: agm003489136).

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 agm003489136
data_agm003489136
_cell_length_a     6.54712
_cell_length_b     4.56741
_cell_length_c     4.56741
_cell_angle_alpha  66.26374
_cell_angle_beta   77.37604
_cell_angle_gamma  77.37604
_cell_volume       120.69416
_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 0.90801 0.67256 0.67256 1.00000
  Li2 Li 0.09199 0.32744 0.32744 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.30621 0.29683 0.78839 1.00000
  Cu2 Cu 0.48154 0.75375 0.75375 1.00000
  Cu3 Cu 0.30621 0.78839 0.29683 1.00000
  Cu4 Cu 0.69379 0.70317 0.21161 1.00000
  Cu5 Cu 0.51846 0.24625 0.24625 1.00000
  Cu6 Cu 0.69379 0.21161 0.70317 1.00000
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