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LiZn5Ga6

Alexandria ALEX

Alex-ID: agm003677232 · Space group: C2/m (#12)

Basic Information

Formula
LiZn5Ga6
Alex-ID
agm003677232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.23
ų
Cell a
8.2428
Å
Cell b
4.9175
Å
Cell c
5.8643
Å
α angle
65.21
°
β angle
84.57
°
γ angle
76.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn5Ga6
Li
1.00 · 8.3%
Zn
5.00 · 41.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.0060
eV/atom
Corrected total energy
-26.5532
eV
Raw total energy
-26.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Zn2Ga7 Li2Ga7 Zn

Computed at

2022-04-09 23:46:03.064576

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: agm003677232).

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 agm003677232
data_agm003677232
_cell_length_a     8.24280
_cell_length_b     4.91752
_cell_length_c     5.86426
_cell_angle_alpha  65.21093
_cell_angle_beta   84.56948
_cell_angle_gamma  76.95492
_cell_volume       210.23105
_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
  Zn1 Zn 0.50000 0.12444 0.75113 1.00000
  Zn2 Zn 1.00000 0.30593 0.38814 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.69407 0.61186 1.00000
  Zn5 Zn 0.50000 0.87556 0.24887 1.00000
  Ga1 Ga 0.72093 0.11502 0.37482 1.00000
  Ga2 Ga 0.27907 0.51016 0.37482 1.00000
  Ga3 Ga 0.22001 0.32598 0.00000 1.00000
  Ga4 Ga 0.77999 0.67402 1.00000 1.00000
  Ga5 Ga 0.72093 0.48984 0.62518 1.00000
  Ga6 Ga 0.27907 0.88498 0.62518 1.00000
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