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LiZn5Ga6

Alexandria ALEX

Alex-ID: agm006133271 · Space group: C2/m (#12)

Basic Information

Formula
LiZn5Ga6
Alex-ID
agm006133271
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.37
ų
Cell a
5.1628
Å
Cell b
9.5691
Å
Cell c
6.2719
Å
α angle
127.81
°
β angle
97.69
°
γ angle
111.35
°

Composition

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

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-26.8204
eV
Raw total energy
-26.8204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Zn2Ga7 Li2Ga7 Zn

Computed at

2023-08-31 10:04:22.133890

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: agm006133271).

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 agm006133271
data_agm006133271
_cell_length_a     5.16277
_cell_length_b     9.56910
_cell_length_c     6.27194
_cell_angle_alpha  127.80565
_cell_angle_beta   97.68943
_cell_angle_gamma  111.35379
_cell_volume       199.37489
_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
  Zn1 Zn 0.66509 0.16509 0.33017 1.00000
  Zn2 Zn 0.33017 0.33017 0.66034 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66983 0.66983 0.33966 1.00000
  Zn5 Zn 0.33491 0.83491 0.66983 1.00000
  Ga1 Ga 0.83363 0.58433 0.66770 1.00000
  Ga2 Ga 0.83408 0.08338 0.66770 1.00000
  Ga3 Ga 0.50667 0.75152 1.00000 1.00000
  Ga4 Ga 0.49334 0.24848 0.00000 1.00000
  Ga5 Ga 0.16592 0.91662 0.33230 1.00000
  Ga6 Ga 0.16637 0.41567 0.33230 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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