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Li(AgSn)4

Alexandria ALEX

Alex-ID: agm003596554 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Li(AgSn)4
Alex-ID
agm003596554
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
205.35
ų
Cell a
5.4265
Å
Cell b
6.7234
Å
Cell c
6.7234
Å
α angle
80.63
°
β angle
66.20
°
γ angle
66.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AgSn)4
Li
1.00 · 11.1%
Ag
4.00 · 44.4%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-29.0638
eV
Raw total energy
-29.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_217_spg87

Decomposition

Ag3Sn LiAg2Sn Sn

Computed at

2022-04-04 22:18:13.005540

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: agm003596554).

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 agm003596554
data_agm003596554
_cell_length_a     5.42654
_cell_length_b     6.72342
_cell_length_c     6.72342
_cell_angle_alpha  80.62724
_cell_angle_beta   66.19937
_cell_angle_gamma  66.19937
_cell_volume       205.35395
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.70925 0.70143 0.88007 1.00000
  Ag2 Ag 0.29075 0.29857 0.11993 1.00000
  Ag3 Ag 0.58932 0.11993 0.70143 1.00000
  Ag4 Ag 0.41068 0.88007 0.29857 1.00000
  Sn1 Sn 0.66227 0.40781 0.26764 1.00000
  Sn2 Sn 0.33773 0.59219 0.73236 1.00000
  Sn3 Sn 0.92992 0.73236 0.40781 1.00000
  Sn4 Sn 0.07008 0.26764 0.59219 1.00000
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