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Li2Zn2InAg2

Alexandria ALEX

Alex-ID: agm004544142 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zn2InAg2
Alex-ID
agm004544142
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.17
ų
Cell a
4.4757
Å
Cell b
4.6706
Å
Cell c
8.9777
Å
α angle
127.30
°
β angle
90.00
°
γ angle
118.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2InAg2
Li
2.00 · 28.6%
Zn
2.00 · 28.6%
In
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.1695
eV/atom
Corrected total energy
-16.0429
eV
Raw total energy
-16.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

LiZn2Ag Li3(InAg)2 LiZn3 LiInAg2

Computed at

2022-06-23 12:41:15.175378

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: agm004544142).

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 agm004544142
data_agm004544142
_cell_length_a     4.47572
_cell_length_b     4.67057
_cell_length_c     8.97768
_cell_angle_alpha  127.30042
_cell_angle_beta   90.00000
_cell_angle_gamma  118.62925
_cell_volume       119.16677
_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 0.86039 0.72078 0.77854 1.00000
  Li2 Li 0.13961 0.27922 0.22146 1.00000
  Zn1 Zn 0.70696 0.41393 0.06565 1.00000
  Zn2 Zn 0.29304 0.58607 0.93435 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.45227 0.90454 0.66556 1.00000
  Ag2 Ag 0.54773 0.09546 0.33444 1.00000
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