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Li3(AgSn2)2

Alexandria ALEX

Alex-ID: agm003340751 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(AgSn2)2
Alex-ID
agm003340751
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
188.47
ų
Cell a
4.7881
Å
Cell b
4.7897
Å
Cell c
9.4884
Å
α angle
89.91
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AgSn2)2
Li
3.00 · 33.3%
Ag
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.1776
eV/atom
Corrected total energy
-29.0542
eV
Raw total energy
-29.0542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Li2AgSn2 LiAg2Sn Sn

Computed at

2022-02-02 01:30:12.332891

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: agm003340751).

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 agm003340751
data_agm003340751
_cell_length_a     4.78806
_cell_length_b     4.78974
_cell_length_c     9.48842
_cell_angle_alpha  89.90984
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98838
_cell_volume       188.47195
_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 0.33286 0.66572 0.55803 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66714 0.33428 0.44197 1.00000
  Ag1 Ag 0.33410 0.66820 0.25665 1.00000
  Ag2 Ag 0.66590 0.33180 0.74335 1.00000
  Sn1 Sn 0.66675 0.33351 0.09991 1.00000
  Sn2 Sn 0.99932 0.99865 0.65870 1.00000
  Sn3 Sn 0.00068 0.00135 0.34130 1.00000
  Sn4 Sn 0.33325 0.66649 0.90009 1.00000
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