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LiIn3Ag7

Alexandria ALEX

Alex-ID: agm005998423 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiIn3Ag7
Alex-ID
agm005998423
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
547.42
ų
Cell a
3.0290
Å
Cell b
16.0265
Å
Cell c
11.3273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn3Ag7
Li
2.00 · 9.1%
In
6.00 · 27.3%
Ag
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
0.1041
eV/atom
Corrected total energy
-58.0731
eV
Raw total energy
-58.0731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
6.4905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_169_spg63

Decomposition

In2Ag5 LiInAg2

Computed at

2023-08-13 20:47:40.957415

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: agm005998423).

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 agm005998423
data_agm005998423
_cell_length_a     3.02901
_cell_length_b     16.02654
_cell_length_c     11.32731
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  95.42252
_cell_volume       547.41815
_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 0.92363 0.84727 0.25000 1.00000
  Li2 Li 0.07637 0.15273 0.75000 1.00000
  In1 In 0.06775 0.13549 0.46471 1.00000
  In2 In 0.93225 0.86451 0.53529 1.00000
  In3 In 0.18188 0.36377 0.75000 1.00000
  In4 In 0.81812 0.63623 0.25000 1.00000
  In5 In 0.06775 0.13549 0.03529 1.00000
  In6 In 0.93225 0.86451 0.96471 1.00000
  Ag1 Ag 0.42981 0.85961 0.75000 1.00000
  Ag2 Ag 0.57019 0.14039 0.25000 1.00000
  Ag3 Ag 0.48838 0.97676 0.37472 1.00000
  Ag4 Ag 0.51162 0.02324 0.62528 1.00000
  Ag5 Ag 0.51162 0.02324 0.87472 1.00000
  Ag6 Ag 0.48838 0.97676 0.12528 1.00000
  Ag7 Ag 0.37074 0.74148 0.41023 1.00000
  Ag8 Ag 0.62926 0.25852 0.58977 1.00000
  Ag9 Ag 0.27745 0.55491 0.43194 1.00000
  Ag10 Ag 0.72255 0.44509 0.56806 1.00000
  Ag11 Ag 0.72255 0.44509 0.93194 1.00000
  Ag12 Ag 0.27745 0.55491 0.06806 1.00000
  Ag13 Ag 0.37074 0.74148 0.08977 1.00000
  Ag14 Ag 0.62926 0.25852 0.91023 1.00000
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