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Li2Zn2InAg5

Alexandria ALEX

Alex-ID: agm005139545 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Zn2InAg5
Alex-ID
agm005139545
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
368.74
ų
Cell a
4.1395
Å
Cell b
9.4381
Å
Cell c
9.4381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2InAg5
Li
4.00 · 20.0%
Zn
4.00 · 20.0%
In
2.00 · 10.0%
Ag
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-48.4662
eV
Raw total energy
-48.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
6.7120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LiZn2Ag3 LiInAg2

Computed at

2022-07-14 21:42:09.927078

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: agm005139545).

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 agm005139545
data_agm005139545
_cell_length_a     4.13952
_cell_length_b     9.43811
_cell_length_c     9.43811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.74020
_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 0.67284 0.17284 1.00000
  Li2 Li 0.00000 0.32716 0.82716 1.00000
  Li3 Li 0.00000 0.17284 0.32716 1.00000
  Li4 Li 0.00000 0.82716 0.67284 1.00000
  Zn1 Zn 0.00000 0.12265 0.62265 1.00000
  Zn2 Zn 0.00000 0.87735 0.37735 1.00000
  Zn3 Zn 0.00000 0.62265 0.87735 1.00000
  Zn4 Zn 0.00000 0.37735 0.12265 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.20055 0.08407 1.00000
  Ag2 Ag 0.50000 0.79945 0.91593 1.00000
  Ag3 Ag 0.50000 0.08407 0.79945 1.00000
  Ag4 Ag 0.50000 0.70055 0.41593 1.00000
  Ag5 Ag 0.50000 0.91593 0.20055 1.00000
  Ag6 Ag 0.50000 0.29945 0.58407 1.00000
  Ag7 Ag 0.50000 0.58407 0.70055 1.00000
  Ag8 Ag 0.50000 0.41593 0.29945 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
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