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Li2Zn6Cu

Alexandria ALEX

Alex-ID: agm005609353 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zn6Cu
Alex-ID
agm005609353
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.25
ų
Cell a
2.7464
Å
Cell b
12.3295
Å
Cell c
6.8023
Å
α angle
52.74
°
β angle
101.56
°
γ angle
132.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn6Cu
Li
2.00 · 22.2%
Zn
6.00 · 66.7%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-16.7074
eV
Raw total energy
-16.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1456_spg71

Decomposition

LiZn2Cu LiZn3 Zn8Cu5

Computed at

2023-07-08 13:40:22.744402

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: agm005609353).

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 agm005609353
data_agm005609353
_cell_length_a     2.74638
_cell_length_b     12.32949
_cell_length_c     6.80229
_cell_angle_alpha  52.74285
_cell_angle_beta   101.56133
_cell_angle_gamma  132.19540
_cell_volume       127.24641
_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 0.68440 0.23806 0.42936 1.00000
  Li2 Li 0.31560 0.76194 0.57064 1.00000
  Zn1 Zn 0.01933 0.57207 0.09721 1.00000
  Zn2 Zn 0.98067 0.42793 0.90279 1.00000
  Zn3 Zn 0.65110 0.09411 0.24252 1.00000
  Zn4 Zn 0.17906 0.17181 0.82656 1.00000
  Zn5 Zn 0.82094 0.82819 0.17344 1.00000
  Zn6 Zn 0.34890 0.90589 0.75748 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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