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Li6ZnCu3

Alexandria ALEX

Alex-ID: agm003572085 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li6ZnCu3
Alex-ID
agm003572085
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
309.16
ų
Cell a
6.7620
Å
Cell b
6.7620
Å
Cell c
6.7620
Å
α angle
90.40
°
β angle
90.40
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6ZnCu3
Li
12.00 · 60.0%
Zn
2.00 · 10.0%
Cu
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-50.0562
eV
Raw total energy
-50.0562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1129
eV
DOS at Fermi level
6.6149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_282_spg148

Decomposition

Li2Zn Li4Cu3

Computed at

2022-03-29 18:39:27.397359

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: agm003572085).

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 agm003572085
data_agm003572085
_cell_length_a     6.76196
_cell_length_b     6.76196
_cell_length_c     6.76196
_cell_angle_alpha  90.39989
_cell_angle_beta   90.39989
_cell_angle_gamma  90.39989
_cell_volume       309.16123
_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 0.35906 0.79156 0.23039 1.00000
  Li2 Li 0.20844 0.76961 0.64094 1.00000
  Li3 Li 0.67218 0.87815 0.53928 1.00000
  Li4 Li 0.76961 0.64094 0.20844 1.00000
  Li5 Li 0.53928 0.67218 0.87815 1.00000
  Li6 Li 0.12185 0.46072 0.32782 1.00000
  Li7 Li 0.87815 0.53928 0.67218 1.00000
  Li8 Li 0.46072 0.32782 0.12185 1.00000
  Li9 Li 0.23039 0.35906 0.79156 1.00000
  Li10 Li 0.32782 0.12185 0.46072 1.00000
  Li11 Li 0.79156 0.23039 0.35906 1.00000
  Li12 Li 0.64094 0.20844 0.76961 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.34525 0.00169 0.90145 1.00000
  Cu2 Cu 0.00169 0.90145 0.34525 1.00000
  Cu3 Cu 0.09855 0.65475 0.99831 1.00000
  Cu4 Cu 0.90145 0.34525 0.00169 1.00000
  Cu5 Cu 0.99831 0.09855 0.65475 1.00000
  Cu6 Cu 0.65475 0.99831 0.09855 1.00000
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