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LiZn3Ag

Alexandria ALEX

Alex-ID: agm003705992 · Space group: C2/m (#12)

Basic Information

Formula
LiZn3Ag
Alex-ID
agm003705992
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.09
ų
Cell a
5.3365
Å
Cell b
6.9800
Å
Cell c
9.2569
Å
α angle
117.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn3Ag
Li
4.00 · 20.0%
Zn
12.00 · 60.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-36.6618
eV
Raw total energy
-36.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
3.5165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6400_spg12

Decomposition

LiZn4Ag LiZn3 LiZn2Ag3

Computed at

2022-04-16 03:43:02.808880

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: agm003705992).

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 agm003705992
data_agm003705992
_cell_length_a     5.33649
_cell_length_b     6.97997
_cell_length_c     9.25690
_cell_angle_alpha  117.41101
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00007
_cell_volume       306.09376
_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 0.75083 0.49998 0.50002 1.00000
  Li2 Li 0.24917 0.50002 0.49998 1.00000
  Li3 Li 0.25082 0.00002 0.99998 1.00000
  Li4 Li 0.74918 0.99998 0.00002 1.00000
  Zn1 Zn 0.99991 0.41461 0.19570 1.00000
  Zn2 Zn 0.00009 0.58539 0.80430 1.00000
  Zn3 Zn 0.49991 0.08539 0.30431 1.00000
  Zn4 Zn 0.50009 0.91461 0.69569 1.00000
  Zn5 Zn 0.24956 0.79016 0.40380 1.00000
  Zn6 Zn 0.75044 0.20984 0.59620 1.00000
  Zn7 Zn 0.74956 0.70983 0.09619 1.00000
  Zn8 Zn 0.25044 0.29017 0.90381 1.00000
  Zn9 Zn 0.74888 0.79030 0.40402 1.00000
  Zn10 Zn 0.25112 0.20970 0.59598 1.00000
  Zn11 Zn 0.24888 0.70970 0.09597 1.00000
  Zn12 Zn 0.75112 0.29030 0.90403 1.00000
  Ag1 Ag 0.49992 0.40795 0.19803 1.00000
  Ag2 Ag 0.50008 0.59205 0.80197 1.00000
  Ag3 Ag 0.99992 0.09205 0.30197 1.00000
  Ag4 Ag 0.00008 0.90795 0.69803 1.00000
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