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Li3Zn5Ga2

Alexandria ALEX

Alex-ID: agm003344484 · Space group: Ibam (#72)

Basic Information

Formula
Li3Zn5Ga2
Alex-ID
agm003344484
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
331.38
ų
Cell a
4.9640
Å
Cell b
8.7464
Å
Cell c
8.7464
Å
α angle
68.27
°
β angle
73.51
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn5Ga2
Li
6.00 · 30.0%
Zn
10.00 · 50.0%
Ga
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-38.4739
eV
Raw total energy
-38.4739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
5.4554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_100_spg72

Decomposition

LiZn3 Li3ZnGa2 Li2Ga7

Computed at

2022-02-02 09:20:15.317696

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: agm003344484).

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 agm003344484
data_agm003344484
_cell_length_a     4.96396
_cell_length_b     8.74638
_cell_length_c     8.74638
_cell_angle_alpha  68.27042
_cell_angle_beta   73.51455
_cell_angle_gamma  73.51453
_cell_volume       331.37633
_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 0.00000 0.00000 1.00000
  Li2 Li 0.75000 0.00000 0.00000 1.00000
  Li3 Li 0.33097 0.44371 0.89434 1.00000
  Li4 Li 0.66903 0.55629 0.10566 1.00000
  Li5 Li 0.83097 0.89434 0.44371 1.00000
  Li6 Li 0.16903 0.10566 0.55629 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.75000 0.50000 0.50000 1.00000
  Zn3 Zn 0.43120 0.81880 0.81880 1.00000
  Zn4 Zn 0.06880 0.18120 0.18120 1.00000
  Zn5 Zn 0.56880 0.18120 0.18120 1.00000
  Zn6 Zn 0.93120 0.81880 0.81880 1.00000
  Zn7 Zn 0.16246 0.40527 0.26980 1.00000
  Zn8 Zn 0.83754 0.59473 0.73020 1.00000
  Zn9 Zn 0.66246 0.26980 0.40527 1.00000
  Zn10 Zn 0.33754 0.73020 0.59473 1.00000
  Ga1 Ga 0.06073 0.72062 0.15792 1.00000
  Ga2 Ga 0.93927 0.27938 0.84208 1.00000
  Ga3 Ga 0.56073 0.15792 0.72062 1.00000
  Ga4 Ga 0.43927 0.84208 0.27938 1.00000
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