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LiZnGa2Cu5

Alexandria ALEX

Alex-ID: agm005158162 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiZnGa2Cu5
Alex-ID
agm005158162
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
254.83
ų
Cell a
3.4547
Å
Cell b
7.4289
Å
Cell c
10.2090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnGa2Cu5
Li
2.00 · 11.1%
Zn
2.00 · 11.1%
Ga
4.00 · 22.2%
Cu
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.0191
eV/atom
Corrected total energy
-60.4442
eV
Raw total energy
-60.4442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0832
eV
DOS at Fermi level
2.8505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_197_spg36

Decomposition

Li13(Ga7Cu2)3 Ga4Cu9 Zn8Cu5 Cu

Computed at

2023-01-09 11:57:50.560627

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: agm005158162).

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 agm005158162
data_agm005158162
_cell_length_a     3.45467
_cell_length_b     7.42887
_cell_length_c     10.20904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44530
_cell_volume       254.82689
_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 0.74169 0.48338 0.49209 1.00000
  Li2 Li 0.25831 0.51662 0.99209 1.00000
  Zn1 Zn 0.61524 0.23048 0.95259 1.00000
  Zn2 Zn 0.38476 0.76952 0.45259 1.00000
  Ga1 Ga 0.88635 0.77270 0.86008 1.00000
  Ga2 Ga 0.12575 0.25151 0.66801 1.00000
  Ga3 Ga 0.11365 0.22730 0.36008 1.00000
  Ga4 Ga 0.87425 0.74849 0.16801 1.00000
  Cu1 Cu 0.44865 0.89730 0.01579 1.00000
  Cu2 Cu 0.72229 0.44458 0.77270 1.00000
  Cu3 Cu 0.50617 0.01234 0.76650 1.00000
  Cu4 Cu 0.32372 0.64744 0.68225 1.00000
  Cu5 Cu 0.94013 0.88026 0.61396 1.00000
  Cu6 Cu 0.55135 0.10270 0.51579 1.00000
  Cu7 Cu 0.27771 0.55542 0.27270 1.00000
  Cu8 Cu 0.49383 0.98766 0.26650 1.00000
  Cu9 Cu 0.67628 0.35256 0.18225 1.00000
  Cu10 Cu 0.05987 0.11974 0.11396 1.00000
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