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Li3(ZnGa4)2

Alexandria ALEX

Alex-ID: agm005635948 · Space group: P-1 (#2)

Basic Information

Formula
Li3(ZnGa4)2
Alex-ID
agm005635948
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.85
ų
Cell a
8.2289
Å
Cell b
6.8128
Å
Cell c
12.3143
Å
α angle
35.48
°
β angle
37.76
°
γ angle
40.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(ZnGa4)2
Li
3.00 · 23.1%
Zn
2.00 · 15.4%
Ga
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-33.8174
eV
Raw total energy
-33.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_498_spg2

Decomposition

LiZn3 Li3ZnGa2 Li2Ga7

Computed at

2023-06-16 01:01:51.969878

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: agm005635948).

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 agm005635948
data_agm005635948
_cell_length_a     8.22891
_cell_length_b     6.81282
_cell_length_c     12.31435
_cell_angle_alpha  35.47828
_cell_angle_beta   37.75704
_cell_angle_gamma  40.16617
_cell_volume       230.84826
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.30519 0.05318 0.38222 1.00000
  Li3 Li 0.69481 0.94682 0.61778 1.00000
  Zn1 Zn 0.29479 0.37160 0.76851 1.00000
  Zn2 Zn 0.70521 0.62840 0.23149 1.00000
  Ga1 Ga 0.53062 0.32594 0.96743 1.00000
  Ga2 Ga 0.46938 0.67406 0.03257 1.00000
  Ga3 Ga 0.33199 0.80399 0.70853 1.00000
  Ga4 Ga 0.83563 0.97575 0.78793 1.00000
  Ga5 Ga 0.20348 0.45196 0.56949 1.00000
  Ga6 Ga 0.16437 0.02425 0.21207 1.00000
  Ga7 Ga 0.66801 0.19601 0.29147 1.00000
  Ga8 Ga 0.79652 0.54804 0.43051 1.00000
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