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Li5Ag2Sn5

Alexandria ALEX

Alex-ID: agm005656017 · Space group: R-3m (#166)

Basic Information

Formula
Li5Ag2Sn5
Alex-ID
agm005656017
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
255.71
ų
Cell a
4.7541
Å
Cell b
4.7541
Å
Cell c
13.3245
Å
α angle
79.98
°
β angle
79.98
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ag2Sn5
Li
5.00 · 41.7%
Ag
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.2435
eV/atom
Corrected total energy
-38.2079
eV
Raw total energy
-38.2079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Li2AgSn2 LiSn

Computed at

2023-06-19 02:22:58.778911

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: agm005656017).

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 agm005656017
data_agm005656017
_cell_length_a     4.75411
_cell_length_b     4.75410
_cell_length_c     13.32453
_cell_angle_alpha  79.98010
_cell_angle_beta   79.97991
_cell_angle_gamma  60.08835
_cell_volume       255.71159
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.30700 0.30700 0.08033 1.00000
  Li3 Li 0.22959 0.22959 0.31239 1.00000
  Li4 Li 0.77041 0.77041 0.68761 1.00000
  Li5 Li 0.69300 0.69300 0.91967 1.00000
  Ag1 Ag 0.07591 0.07591 0.77129 1.00000
  Ag2 Ag 0.92409 0.92409 0.22871 1.00000
  Sn1 Sn 0.85202 0.85201 0.44190 1.00000
  Sn2 Sn 0.39091 0.39091 0.82653 1.00000
  Sn3 Sn 0.60909 0.60909 0.17347 1.00000
  Sn4 Sn 0.14798 0.14799 0.55810 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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