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Li2Zn5Ag2

Alexandria ALEX

Alex-ID: agm005565342 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zn5Ag2
Alex-ID
agm005565342
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.38
ų
Cell a
5.1277
Å
Cell b
8.1585
Å
Cell c
7.0899
Å
α angle
141.49
°
β angle
82.62
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn5Ag2
Li
2.00 · 22.2%
Zn
5.00 · 55.6%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.1351
eV/atom
Corrected total energy
-17.1376
eV
Raw total energy
-17.1376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
1.7496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_498_spg12

Decomposition

LiZn2Ag LiZn3 LiZn2Ag3

Computed at

2023-06-02 23:18:45.071127

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: agm005565342).

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 agm005565342
data_agm005565342
_cell_length_a     5.12765
_cell_length_b     8.15847
_cell_length_c     7.08990
_cell_angle_alpha  141.49371
_cell_angle_beta   82.62190
_cell_angle_gamma  120.58135
_cell_volume       137.38410
_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 0.66695 0.57286 0.33265 1.00000
  Li2 Li 0.33305 0.42714 0.66735 1.00000
  Zn1 Zn 0.66388 0.91030 0.33693 1.00000
  Zn2 Zn 0.33612 0.08970 0.66307 1.00000
  Zn3 Zn 0.67560 0.23044 0.32438 1.00000
  Zn4 Zn 0.32440 0.76956 0.67562 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00544 0.32334 0.99504 1.00000
  Ag2 Ag 0.99456 0.67666 0.00496 1.00000
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