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Li5Zn5Cu2

Alexandria ALEX

Alex-ID: agm005654496 · Space group: C2/m (#12)

Basic Information

Formula
Li5Zn5Cu2
Alex-ID
agm005654496
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.93
ų
Cell a
4.3560
Å
Cell b
4.3560
Å
Cell c
11.2851
Å
α angle
77.87
°
β angle
77.87
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Zn5Cu2
Li
5.00 · 41.7%
Zn
5.00 · 41.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.1066
eV/atom
Corrected total energy
-25.5596
eV
Raw total energy
-25.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

LiZn Cu

Computed at

2023-06-20 16:48:33.844766

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: agm005654496).

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 agm005654496
data_agm005654496
_cell_length_a     4.35596
_cell_length_b     4.35596
_cell_length_c     11.28511
_cell_angle_alpha  77.87115
_cell_angle_beta   77.87114
_cell_angle_gamma  60.59009
_cell_volume       180.92585
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.30879 0.30879 0.08109 1.00000
  Li3 Li 0.23225 0.23225 0.32334 1.00000
  Li4 Li 0.76775 0.76775 0.67666 1.00000
  Li5 Li 0.69121 0.69121 0.91891 1.00000
  Zn1 Zn 0.85737 0.85737 0.43902 1.00000
  Zn2 Zn 0.39305 0.39305 0.80200 1.00000
  Zn3 Zn 0.60695 0.60695 0.19800 1.00000
  Zn4 Zn 0.14263 0.14263 0.56098 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.06243 0.06243 0.78371 1.00000
  Cu2 Cu 0.93757 0.93757 0.21629 1.00000
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