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Li4Zn3Ag2

Alexandria ALEX

Alex-ID: agm005607433 · Space group: C2/m (#12)

Basic Information

Formula
Li4Zn3Ag2
Alex-ID
agm005607433
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.78
ų
Cell a
4.0487
Å
Cell b
4.8693
Å
Cell c
8.3263
Å
α angle
70.43
°
β angle
89.99
°
γ angle
65.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn3Ag2
Li
4.00 · 44.4%
Zn
3.00 · 33.3%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-18.8862
eV
Raw total energy
-18.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
2.2675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

Li2Zn2Ag Li3Zn4 LiAg

Computed at

2023-06-30 20:21:23.959711

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: agm005607433).

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 agm005607433
data_agm005607433
_cell_length_a     4.04872
_cell_length_b     4.86927
_cell_length_c     8.32629
_cell_angle_alpha  70.42880
_cell_angle_beta   89.99402
_cell_angle_gamma  65.41950
_cell_volume       138.77849
_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 0.66394 0.67242 0.88603 1.00000
  Li2 Li 0.00970 0.98043 0.33695 1.00000
  Li3 Li 0.99030 0.01957 0.66305 1.00000
  Li4 Li 0.33606 0.32758 0.11397 1.00000
  Zn1 Zn 0.34002 0.32011 0.44940 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.65998 0.67989 0.55060 1.00000
  Ag1 Ag 0.32520 0.34951 0.77505 1.00000
  Ag2 Ag 0.67480 0.65049 0.22495 1.00000
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