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Li4Zn2Ag5

Alexandria ALEX

Alex-ID: agm005642426 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4Zn2Ag5
Alex-ID
agm005642426
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
363.98
ų
Cell a
2.9608
Å
Cell b
7.3760
Å
Cell c
16.6669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn2Ag5
Li
8.00 · 36.4%
Zn
4.00 · 18.2%
Ag
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-52.8342
eV
Raw total energy
-52.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Li2Zn2Ag LiZnAg2 LiAg

Computed at

2023-06-22 01:36:57.099955

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: agm005642426).

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 agm005642426
data_agm005642426
_cell_length_a     2.96078
_cell_length_b     7.37596
_cell_length_c     16.66685
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.98046
_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 0.50000 0.28618 0.56743 1.00000
  Li2 Li 0.50000 0.71382 0.43257 1.00000
  Li3 Li 0.50000 0.78618 0.93257 1.00000
  Li4 Li 0.50000 0.21382 0.06743 1.00000
  Li5 Li 0.50000 0.40443 0.85238 1.00000
  Li6 Li 0.50000 0.59557 0.14762 1.00000
  Li7 Li 0.50000 0.90443 0.64762 1.00000
  Li8 Li 0.50000 0.09557 0.35238 1.00000
  Zn1 Zn 0.50000 0.47715 0.30648 1.00000
  Zn2 Zn 0.50000 0.52285 0.69352 1.00000
  Zn3 Zn 0.50000 0.97715 0.19352 1.00000
  Zn4 Zn 0.50000 0.02285 0.80648 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.27989 0.20720 1.00000
  Ag4 Ag 1.00000 0.72011 0.79280 1.00000
  Ag5 Ag 1.00000 0.77989 0.29280 1.00000
  Ag6 Ag 0.00000 0.22011 0.70720 1.00000
  Ag7 Ag 1.00000 0.37035 0.43367 1.00000
  Ag8 Ag 0.00000 0.62965 0.56633 1.00000
  Ag9 Ag 0.00000 0.87035 0.06633 1.00000
  Ag10 Ag 1.00000 0.12965 0.93367 1.00000
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