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Li(Zn3Co)2

Alexandria ALEX

Alex-ID: agm005677925 · Space group: C2/c (#15)

Basic Information

Formula
Li(Zn3Co)2
Alex-ID
agm005677925
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.69
ų
Cell a
5.4969
Å
Cell b
6.9471
Å
Cell c
6.9471
Å
α angle
84.59
°
β angle
76.05
°
γ angle
76.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Zn3Co)2
Li
2.00 · 11.1%
Zn
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-47.2126
eV
Raw total energy
-47.2126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.9879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1439_spg15

Decomposition

LiZn3 Zn11Co2 Co

Computed at

2023-07-08 13:51:37.464725

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: agm005677925).

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 agm005677925
data_agm005677925
_cell_length_a     5.49686
_cell_length_b     6.94707
_cell_length_c     6.94707
_cell_angle_alpha  84.58502
_cell_angle_beta   76.05051
_cell_angle_gamma  76.05050
_cell_volume       249.68613
_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 0.25000 0.14506 0.85494 1.00000
  Li2 Li 0.75000 0.85494 0.14506 1.00000
  Zn1 Zn 0.48052 0.62814 0.35271 1.00000
  Zn2 Zn 0.01948 0.64729 0.37186 1.00000
  Zn3 Zn 0.51948 0.37186 0.64729 1.00000
  Zn4 Zn 0.98052 0.35271 0.62814 1.00000
  Zn5 Zn 0.72341 0.04222 0.44564 1.00000
  Zn6 Zn 0.77659 0.55436 0.95778 1.00000
  Zn7 Zn 0.27659 0.95778 0.55436 1.00000
  Zn8 Zn 0.22341 0.44564 0.04222 1.00000
  Zn9 Zn 0.31256 0.78498 0.95365 1.00000
  Zn10 Zn 0.18744 0.04635 0.21502 1.00000
  Zn11 Zn 0.68744 0.21502 0.04635 1.00000
  Zn12 Zn 0.81256 0.95365 0.78498 1.00000
  Co1 Co 0.14588 0.64384 0.70721 1.00000
  Co2 Co 0.35412 0.29279 0.35616 1.00000
  Co3 Co 0.85412 0.35616 0.29279 1.00000
  Co4 Co 0.64588 0.70721 0.64384 1.00000
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