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Li2Zn4Ag5

Alexandria ALEX

Alex-ID: agm005654420 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zn4Ag5
Alex-ID
agm005654420
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.34
ų
Cell a
4.4571
Å
Cell b
5.4041
Å
Cell c
7.6551
Å
α angle
88.50
°
β angle
106.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn4Ag5
Li
2.00 · 18.2%
Zn
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.1187
eV/atom
Corrected total energy
-24.5023
eV
Raw total energy
-24.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_440_spg12

Decomposition

LiZn2Ag LiZn2Ag3

Computed at

2023-06-22 00:55:51.675093

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: agm005654420).

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 agm005654420
data_agm005654420
_cell_length_a     4.45713
_cell_length_b     5.40414
_cell_length_c     7.65509
_cell_angle_alpha  88.50451
_cell_angle_beta   106.92515
_cell_angle_gamma  90.00000
_cell_volume       176.33542
_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 0.40658 0.45262 0.81315 1.00000
  Li2 Li 0.59342 0.54738 0.18685 1.00000
  Zn1 Zn 0.32052 0.90336 0.64105 1.00000
  Zn2 Zn 0.95774 0.71744 0.91548 1.00000
  Zn3 Zn 0.67948 0.09664 0.35895 1.00000
  Zn4 Zn 0.04226 0.28256 0.08452 1.00000
  Ag1 Ag 0.77535 0.65123 0.55071 1.00000
  Ag2 Ag 0.22465 0.34877 0.44929 1.00000
  Ag3 Ag 0.86367 0.17414 0.72734 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.13633 0.82586 0.27266 1.00000
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