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Li3AgSn3

Alexandria ALEX

Alex-ID: agm005991148 · Space group: C2/m (#12)

Basic Information

Formula
Li3AgSn3
Alex-ID
agm005991148
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.27
ų
Cell a
6.8062
Å
Cell b
6.8062
Å
Cell c
6.6964
Å
α angle
90.68
°
β angle
90.68
°
γ angle
85.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AgSn3
Li
6.00 · 42.9%
Ag
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-44.4183
eV
Raw total energy
-44.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0765
eV
DOS at Fermi level
2.5952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Li2AgSn2 LiSn

Computed at

2023-08-06 04:22:10.594393

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: agm005991148).

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 agm005991148
data_agm005991148
_cell_length_a     6.80618
_cell_length_b     6.80618
_cell_length_c     6.69641
_cell_angle_alpha  90.67683
_cell_angle_beta   90.67684
_cell_angle_gamma  85.64068
_cell_volume       309.26781
_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 0.23831 0.23831 0.54145 1.00000
  Li2 Li 0.25735 0.74265 0.50000 1.00000
  Li3 Li 0.74265 0.25735 0.50000 1.00000
  Li4 Li 0.29601 0.70399 1.00000 1.00000
  Li5 Li 0.70399 0.29601 0.00000 1.00000
  Li6 Li 0.76169 0.76169 0.45855 1.00000
  Ag1 Ag 0.28524 0.28524 0.94572 1.00000
  Ag2 Ag 0.71476 0.71476 0.05428 1.00000
  Sn1 Sn 0.98377 0.98377 0.77029 1.00000
  Sn2 Sn 0.47404 0.02296 0.24577 1.00000
  Sn3 Sn 0.02296 0.47404 0.24577 1.00000
  Sn4 Sn 0.52596 0.97704 0.75423 1.00000
  Sn5 Sn 0.97704 0.52596 0.75423 1.00000
  Sn6 Sn 0.01623 0.01623 0.22971 1.00000
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