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Li3(InAg)4

Alexandria ALEX

Alex-ID: agm005695755 · Space group: C2/m (#12)

Basic Information

Formula
Li3(InAg)4
Alex-ID
agm005695755
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.19
ų
Cell a
3.3070
Å
Cell b
5.3238
Å
Cell c
14.3155
Å
α angle
118.92
°
β angle
96.77
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(InAg)4
Li
3.00 · 27.3%
In
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.1617
eV/atom
Corrected total energy
-30.0042
eV
Raw total energy
-30.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_142_spg12

Decomposition

LiIn LiInAg2 In

Computed at

2023-07-02 02:30:13.177273

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: agm005695755).

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 agm005695755
data_agm005695755
_cell_length_a     3.30698
_cell_length_b     5.32382
_cell_length_c     14.31548
_cell_angle_alpha  118.92127
_cell_angle_beta   96.76599
_cell_angle_gamma  71.64219
_cell_volume       209.19485
_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 0.82614 0.60069 0.25441 1.00000
  Li2 Li 0.17382 0.39934 0.74558 1.00000
  Li3 Li 0.00001 0.99998 0.00000 1.00000
  In1 In 0.56113 0.04895 0.17040 1.00000
  In2 In 0.62536 0.31274 0.56177 1.00000
  In3 In 0.37459 0.68734 0.43824 1.00000
  In4 In 0.43885 0.95106 0.82960 1.00000
  Ag1 Ag 0.29394 0.49644 0.08444 1.00000
  Ag2 Ag 0.70606 0.50354 0.91555 1.00000
  Ag3 Ag 0.88519 0.87826 0.64629 1.00000
  Ag4 Ag 0.11477 0.12181 0.35372 1.00000
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