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Li12In2Ag5

Alexandria ALEX

Alex-ID: agm003370384 · Space group: C2/m (#12)

Basic Information

Formula
Li12In2Ag5
Alex-ID
agm003370384
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.94
ų
Cell a
6.9132
Å
Cell b
7.6979
Å
Cell c
7.0896
Å
α angle
85.74
°
β angle
90.00
°
γ angle
116.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12In2Ag5
Li
12.00 · 63.2%
In
2.00 · 10.5%
Ag
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.1421
eV/atom
Corrected total energy
-45.4604
eV
Raw total energy
-45.4604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_185_spg12

Decomposition

Li8Ag5 Li13In5 LiAg

Computed at

2022-02-07 01:48:45.459120

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: agm003370384).

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 agm003370384
data_agm003370384
_cell_length_a     6.91315
_cell_length_b     7.69791
_cell_length_c     7.08957
_cell_angle_alpha  85.73708
_cell_angle_beta   90.00000
_cell_angle_gamma  116.68132
_cell_volume       335.94166
_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 0.81551 0.63102 0.11310 1.00000
  Li2 Li 0.02823 0.64361 0.77102 1.00000
  Li3 Li 0.61538 0.64361 0.77102 1.00000
  Li4 Li 0.14688 0.77510 0.36672 1.00000
  Li5 Li 0.62821 0.77510 0.36672 1.00000
  Li6 Li 0.44796 0.89592 0.70079 1.00000
  Li7 Li 0.55204 0.10408 0.29921 1.00000
  Li8 Li 0.85312 0.22490 0.63328 1.00000
  Li9 Li 0.37179 0.22490 0.63328 1.00000
  Li10 Li 0.97177 0.35639 0.22898 1.00000
  Li11 Li 0.38462 0.35639 0.22898 1.00000
  Li12 Li 0.18449 0.36898 0.88690 1.00000
  In1 In 0.78725 1.00000 1.00000 1.00000
  In2 In 0.21275 0.00000 0.00000 1.00000
  Ag1 Ag 0.25497 0.50995 0.51511 1.00000
  Ag2 Ag 0.34907 0.69814 0.07861 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.65093 0.30186 0.92139 1.00000
  Ag5 Ag 0.74503 0.49005 0.48489 1.00000
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