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Li4Zn2Ga

Alexandria ALEX

Alex-ID: agm005999112 · Space group: Imm2 (#44)

Basic Information

Formula
Li4Zn2Ga
Alex-ID
agm005999112
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
119.28
ų
Cell a
5.3502
Å
Cell b
5.4870
Å
Cell c
5.4870
Å
α angle
65.26
°
β angle
60.81
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn2Ga
Li
4.00 · 57.1%
Zn
2.00 · 28.6%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-13.9557
eV
Raw total energy
-13.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

LiZn Li2Ga

Computed at

2023-10-13 18:08:33

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: agm005999112).

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 agm005999112
data_agm005999112
_cell_length_a     5.35025
_cell_length_b     5.48702
_cell_length_c     5.48702
_cell_angle_alpha  65.25831
_cell_angle_beta   60.81471
_cell_angle_gamma  60.81470
_cell_volume       119.27661
_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 0.53277 0.45102 0.97031 1.00000
  Li2 Li 0.46723 0.02969 0.54898 1.00000
  Li3 Li 0.95440 0.02983 0.54870 1.00000
  Li4 Li 0.04560 0.45130 0.97017 1.00000
  Zn1 Zn 0.50000 0.56431 0.43569 1.00000
  Zn2 Zn 0.00000 0.52407 0.47593 1.00000
  Ga1 Ga 1.00000 0.94979 0.05021 1.00000
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