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Li8ZnIn3

Alexandria ALEX

Alex-ID: agm012807783 · Space group: Cm (#8)

Basic Information

Formula
Li8ZnIn3
Alex-ID
agm012807783
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.78
ų
Cell a
6.6542
Å
Cell b
6.6542
Å
Cell c
5.3919
Å
α angle
71.96
°
β angle
108.04
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8ZnIn3
Li
8.00 · 66.7%
Zn
1.00 · 8.3%
In
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-27.8501
eV
Raw total energy
-27.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_571_spg12

Decomposition

Li2In Li3ZnIn Li13In5

Computed at

2025-01-02 16:02:59

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: agm012807783).

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 agm012807783
data_agm012807783
_cell_length_a     6.65422
_cell_length_b     6.65422
_cell_length_c     5.39193
_cell_angle_alpha  71.96232
_cell_angle_beta   108.03768
_cell_angle_gamma  90.32395
_cell_volume       214.77910
_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 0.12017 0.87983 0.76372 1.00000
  Li2 Li 0.95189 0.54080 0.07069 1.00000
  Li3 Li 0.45920 0.04811 0.07069 1.00000
  Li4 Li 0.62589 0.37411 0.73002 1.00000
  Li5 Li 0.79819 0.20181 0.41727 1.00000
  Li6 Li 0.12077 0.36228 0.76706 1.00000
  Li7 Li 0.63772 0.87923 0.76706 1.00000
  Li8 Li 0.28754 0.71246 0.42741 1.00000
  Zn1 Zn 0.95259 0.04741 0.07650 1.00000
  In1 In 0.28209 0.19632 0.41985 1.00000
  In2 In 0.80368 0.71791 0.41985 1.00000
  In3 In 0.45682 0.54318 0.06984 1.00000
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