Navigation

HEAS Data Platform · Materials Science Database

Li2Zn6Ag

Alexandria ALEX

Alex-ID: agm005674222 · Space group: R-3m (#166)

Basic Information

Formula
Li2Zn6Ag
Alex-ID
agm005674222
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.42
ų
Cell a
5.1870
Å
Cell b
5.1874
Å
Cell c
5.1874
Å
α angle
94.16
°
β angle
94.16
°
γ angle
94.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn6Ag
Li
2.00 · 22.2%
Zn
6.00 · 66.7%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-15.4450
eV
Raw total energy
-15.4450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

LiZn4Ag LiZn3 LiZn2Ag3

Computed at

2023-07-08 12:35:49.136137

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: agm005674222).

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 agm005674222
data_agm005674222
_cell_length_a     5.18697
_cell_length_b     5.18738
_cell_length_c     5.18738
_cell_angle_alpha  94.15835
_cell_angle_beta   94.16081
_cell_angle_gamma  94.16080
_cell_volume       138.41559
_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 0.66487 0.66493 0.66493 1.00000
  Li2 Li 0.33513 0.33507 0.33507 1.00000
  Zn1 Zn 0.16850 0.49994 0.83139 1.00000
  Zn2 Zn 0.83150 0.16861 0.50006 1.00000
  Zn3 Zn 0.83150 0.50006 0.16861 1.00000
  Zn4 Zn 0.50000 0.16855 0.83145 1.00000
  Zn5 Zn 0.16850 0.83139 0.49994 1.00000
  Zn6 Zn 0.50000 0.83145 0.16855 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Get direct link