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Li2Zn7In3

Alexandria ALEX

Alex-ID: agm024998015 · Space group: R-3m (#166)

Basic Information

Formula
Li2Zn7In3
Alex-ID
agm024998015
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.11
ų
Cell a
10.1813
Å
Cell b
10.1813
Å
Cell c
10.1813
Å
α angle
28.98
°
β angle
28.98
°
γ angle
28.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn7In3
Li
2.00 · 16.7%
Zn
7.00 · 58.3%
In
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-21.1802
eV
Raw total energy
-21.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LiZn3 In Zn

Computed at

2025-05-16 21:03:38

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: agm024998015).

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 agm024998015
data_agm024998015
_cell_length_a     10.18127
_cell_length_b     10.18127
_cell_length_c     10.18127
_cell_angle_alpha  28.97924
_cell_angle_beta   28.97924
_cell_angle_gamma  28.97924
_cell_volume       219.10926
_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 0.33267 0.33267 0.33267 1.00000
  Li2 Li 0.66733 0.66733 0.66733 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.08061 0.57958 0.57958 1.00000
  Zn3 Zn 0.57958 0.57958 0.08061 1.00000
  Zn4 Zn 0.57958 0.08061 0.57958 1.00000
  Zn5 Zn 0.91939 0.42042 0.42042 1.00000
  Zn6 Zn 0.42042 0.91939 0.42042 1.00000
  Zn7 Zn 0.42042 0.42042 0.91939 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.13676 0.13676 0.13676 1.00000
  In3 In 0.86324 0.86324 0.86324 1.00000
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