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LiZnAg5

Alexandria ALEX

Alex-ID: agm003759783 · Space group: Imm2 (#44)

Basic Information

Formula
LiZnAg5
Alex-ID
agm003759783
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
139.21
ų
Cell a
7.3353
Å
Cell b
5.3669
Å
Cell c
5.7582
Å
α angle
117.78
°
β angle
129.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnAg5
Li
1.00 · 14.3%
Zn
1.00 · 14.3%
Ag
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
0.1630
eV/atom
Corrected total energy
-16.3070
eV
Raw total energy
-16.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
1.8460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_447_spg44

Decomposition

LiZnAg2 Ag

Computed at

2022-04-19 18:06:54.881003

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: agm003759783).

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 agm003759783
data_agm003759783
_cell_length_a     7.33528
_cell_length_b     5.36692
_cell_length_c     5.75818
_cell_angle_alpha  117.77664
_cell_angle_beta   129.56431
_cell_angle_gamma  90.00000
_cell_volume       139.20941
_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 0.76120 0.50000 1.00000 1.00000
  Zn1 Zn 0.12980 1.00000 1.00000 1.00000
  Ag1 Ag 0.99411 0.18678 0.37356 1.00000
  Ag2 Ag 0.09646 0.50000 0.00000 1.00000
  Ag3 Ag 0.62055 0.81322 0.62644 1.00000
  Ag4 Ag 0.46429 0.24334 1.00000 1.00000
  Ag5 Ag 0.46429 0.75666 0.00000 1.00000
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