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Li6ZnCu12

Alexandria ALEX

Alex-ID: agm006118718 · Space group: R-3m (#166)

Basic Information

Formula
Li6ZnCu12
Alex-ID
agm006118718
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.25
ų
Cell a
6.4343
Å
Cell b
6.4343
Å
Cell c
6.4343
Å
α angle
100.44
°
β angle
100.44
°
γ angle
100.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6ZnCu12
Li
6.00 · 31.6%
Zn
1.00 · 5.3%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-61.8919
eV
Raw total energy
-61.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
6.4934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

LiZn Cu LiCu2

Computed at

2023-08-25 22:38:57.071682

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: agm006118718).

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 agm006118718
data_agm006118718
_cell_length_a     6.43433
_cell_length_b     6.43433
_cell_length_c     6.43433
_cell_angle_alpha  100.43944
_cell_angle_beta   100.43944
_cell_angle_gamma  100.43944
_cell_volume       251.25178
_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 0.16289 0.16356 0.42970 1.00000
  Li2 Li 0.83644 0.57030 0.83711 1.00000
  Li3 Li 0.57030 0.83711 0.83644 1.00000
  Li4 Li 0.83711 0.83644 0.57030 1.00000
  Li5 Li 0.16356 0.42970 0.16289 1.00000
  Li6 Li 0.42970 0.16289 0.16356 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.60102 0.17769 0.60136 1.00000
  Cu2 Cu 0.17769 0.60136 0.60102 1.00000
  Cu3 Cu 0.60136 0.60102 0.17769 1.00000
  Cu4 Cu 0.39898 0.82231 0.39864 1.00000
  Cu5 Cu 0.82231 0.39864 0.39898 1.00000
  Cu6 Cu 0.39864 0.39898 0.82231 1.00000
  Cu7 Cu 0.26114 0.00029 0.73889 1.00000
  Cu8 Cu 0.26111 0.73886 0.99971 1.00000
  Cu9 Cu 0.99971 0.26111 0.73886 1.00000
  Cu10 Cu 0.73886 0.99971 0.26111 1.00000
  Cu11 Cu 0.73889 0.26114 0.00029 1.00000
  Cu12 Cu 0.00029 0.73889 0.26114 1.00000
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