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Li14InAg

Alexandria ALEX

Alex-ID: agm005770004 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Li14InAg
Alex-ID
agm005770004
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
301.32
ų
Cell a
5.8010
Å
Cell b
5.8010
Å
Cell c
9.3683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li14InAg
Li
14.00 · 87.5%
In
1.00 · 6.3%
Ag
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-33.6595
eV
Raw total energy
-33.6595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.7607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

Li13In3 Li3Ag Li

Computed at

2023-07-18 21:25:59.407470

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: agm005770004).

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 agm005770004
data_agm005770004
_cell_length_a     5.80096
_cell_length_b     5.80096
_cell_length_c     9.36834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10123
_cell_volume       301.31637
_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 0.15886 0.84114 0.00000 1.00000
  Li2 Li 0.63572 0.36428 0.00000 1.00000
  Li3 Li 0.12782 0.41153 0.50000 1.00000
  Li4 Li 0.12208 0.33004 0.00000 1.00000
  Li5 Li 0.58847 0.87218 0.50000 1.00000
  Li6 Li 0.66996 0.87792 0.00000 1.00000
  Li7 Li 0.35458 0.11168 0.73861 1.00000
  Li8 Li 0.35458 0.11168 0.26139 1.00000
  Li9 Li 0.88832 0.64542 0.73861 1.00000
  Li10 Li 0.88832 0.64542 0.26139 1.00000
  Li11 Li 0.38686 0.61314 0.75340 1.00000
  Li12 Li 0.38686 0.61314 0.24660 1.00000
  Li13 Li 0.86057 0.13943 0.72718 1.00000
  Li14 Li 0.86057 0.13943 0.27282 1.00000
  In1 In 0.61560 0.38440 0.50000 1.00000
  Ag1 Ag 0.10082 0.89918 0.50000 1.00000
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