Navigation

HEAS Data Platform · Materials Science Database

Li4Zn3Ag4

Alexandria ALEX

Alex-ID: agm005695603 · Space group: C2/m (#12)

Basic Information

Formula
Li4Zn3Ag4
Alex-ID
agm005695603
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.63
ų
Cell a
2.9507
Å
Cell b
3.8181
Å
Cell c
17.4569
Å
α angle
83.97
°
β angle
63.41
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn3Ag4
Li
4.00 · 36.4%
Zn
3.00 · 27.3%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1685
eV/atom
Corrected total energy
-24.7483
eV
Raw total energy
-24.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
3.1902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Li2Zn2Ag LiZnAg2 LiAg

Computed at

2023-06-29 21:57:02.996332

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: agm005695603).

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 agm005695603
data_agm005695603
_cell_length_a     2.95071
_cell_length_b     3.81807
_cell_length_c     17.45694
_cell_angle_alpha  83.96592
_cell_angle_beta   63.41193
_cell_angle_gamma  90.11471
_cell_volume       174.63112
_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 0.28207 0.45383 0.09119 1.00000
  Li2 Li 0.71790 0.54620 0.90881 1.00000
  Li3 Li 0.89781 0.18111 0.63787 1.00000
  Li4 Li 0.10215 0.81891 0.36213 1.00000
  Zn1 Zn 0.83345 0.36516 0.27028 1.00000
  Zn2 Zn 0.16652 0.63487 0.72972 1.00000
  Zn3 Zn 0.99999 0.00001 1.00000 1.00000
  Ag1 Ag 0.55736 0.90911 0.18133 1.00000
  Ag2 Ag 0.61447 0.72405 0.55260 1.00000
  Ag3 Ag 0.38550 0.27598 0.44740 1.00000
  Ag4 Ag 0.44262 0.09092 0.81867 1.00000
Get direct link