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Li3Zn4Ag3

Alexandria ALEX

Alex-ID: agm005686817 · Space group: Amm2 (#38)

Basic Information

Formula
Li3Zn4Ag3
Alex-ID
agm005686817
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
168.17
ų
Cell a
2.9842
Å
Cell b
7.5075
Å
Cell c
7.5075
Å
α angle
88.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn4Ag3
Li
3.00 · 30.0%
Zn
4.00 · 40.0%
Ag
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-20.5456
eV
Raw total energy
-20.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
2.9438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Li2Zn2Ag LiZn2Ag Li2(ZnAg)3

Computed at

2023-06-29 08:35:30.400504

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: agm005686817).

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 agm005686817
data_agm005686817
_cell_length_a     2.98422
_cell_length_b     7.50748
_cell_length_c     7.50748
_cell_angle_alpha  88.93467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.16851
_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 0.00000 0.50694 0.00611 1.00000
  Li2 Li 0.00000 0.99389 0.49306 1.00000
  Li3 Li 0.50000 0.17183 0.82817 1.00000
  Zn1 Zn 0.00000 0.62350 0.37650 1.00000
  Zn2 Zn 0.00000 0.36848 0.63152 1.00000
  Zn3 Zn 0.00000 0.88503 0.86834 1.00000
  Zn4 Zn 0.00000 0.13166 0.11497 1.00000
  Ag1 Ag 0.50000 0.82946 0.17054 1.00000
  Ag2 Ag 0.50000 0.31939 0.33019 1.00000
  Ag3 Ag 0.50000 0.66981 0.68061 1.00000
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