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Li2ZnAg6

Alexandria ALEX

Alex-ID: agm005667370 · Space group: C2/c (#15)

Basic Information

Formula
Li2ZnAg6
Alex-ID
agm005667370
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
304.65
ų
Cell a
4.9094
Å
Cell b
8.1067
Å
Cell c
8.1066
Å
α angle
72.50
°
β angle
83.50
°
γ angle
83.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnAg6
Li
4.00 · 22.2%
Zn
2.00 · 11.1%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-46.1301
eV
Raw total energy
-46.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0866
eV
DOS at Fermi level
5.3849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

LiZnAg2 LiAg3 Ag

Computed at

2023-07-08 12:46:54.275953

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: agm005667370).

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 agm005667370
data_agm005667370
_cell_length_a     4.90940
_cell_length_b     8.10666
_cell_length_c     8.10660
_cell_angle_alpha  72.49671
_cell_angle_beta   83.49822
_cell_angle_gamma  83.49773
_cell_volume       304.64712
_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 0.41586 0.54034 0.79111 1.00000
  Li2 Li 0.08414 0.20889 0.45966 1.00000
  Li3 Li 0.58414 0.45966 0.20889 1.00000
  Li4 Li 0.91586 0.79111 0.54034 1.00000
  Zn1 Zn 0.25000 0.13364 0.86636 1.00000
  Zn2 Zn 0.75000 0.86636 0.13364 1.00000
  Ag1 Ag 0.47491 0.68031 0.43536 1.00000
  Ag2 Ag 0.02509 0.56464 0.31969 1.00000
  Ag3 Ag 0.52509 0.31969 0.56464 1.00000
  Ag4 Ag 0.97491 0.43536 0.68031 1.00000
  Ag5 Ag 0.64785 0.09500 0.34981 1.00000
  Ag6 Ag 0.85215 0.65019 0.90500 1.00000
  Ag7 Ag 0.35215 0.90500 0.65019 1.00000
  Ag8 Ag 0.14785 0.34981 0.09500 1.00000
  Ag9 Ag 0.30557 0.76669 0.01407 1.00000
  Ag10 Ag 0.19443 0.98593 0.23331 1.00000
  Ag11 Ag 0.69443 0.23331 0.98593 1.00000
  Ag12 Ag 0.80557 0.01407 0.76669 1.00000
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