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Li3Zn8Ag3

Alexandria ALEX

Alex-ID: agm005697332 · Space group: Immm (#71)

Basic Information

Formula
Li3Zn8Ag3
Alex-ID
agm005697332
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.47
ų
Cell a
4.3768
Å
Cell b
7.6046
Å
Cell c
7.6046
Å
α angle
67.55
°
β angle
73.28
°
γ angle
73.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn8Ag3
Li
3.00 · 21.4%
Zn
8.00 · 57.1%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.0717
eV/atom
Corrected total energy
-25.5252
eV
Raw total energy
-25.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
4.4348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

LiZn3 LiZn2Ag3

Computed at

2023-06-29 10:16:07.647598

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: agm005697332).

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 agm005697332
data_agm005697332
_cell_length_a     4.37684
_cell_length_b     7.60460
_cell_length_c     7.60460
_cell_angle_alpha  67.55335
_cell_angle_beta   73.27514
_cell_angle_gamma  73.27514
_cell_volume       219.46822
_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 0.50000 0.50000 1.00000
  Li2 Li 1.00000 0.81003 0.18997 1.00000
  Li3 Li 0.00000 0.18997 0.81003 1.00000
  Zn1 Zn 0.78356 0.87591 0.55697 1.00000
  Zn2 Zn 0.21644 0.12409 0.44303 1.00000
  Zn3 Zn 0.21644 0.44303 0.12409 1.00000
  Zn4 Zn 0.78356 0.55697 0.87591 1.00000
  Zn5 Zn 0.60314 0.22949 0.56424 1.00000
  Zn6 Zn 0.39686 0.77051 0.43576 1.00000
  Zn7 Zn 0.39686 0.43576 0.77051 1.00000
  Zn8 Zn 0.60314 0.56424 0.22949 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.81488 0.18512 0.18512 1.00000
  Ag3 Ag 0.18512 0.81488 0.81488 1.00000
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