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LiAg3Sn2

Alexandria ALEX

Alex-ID: agm005689223 · Space group: C2/m (#12)

Basic Information

Formula
LiAg3Sn2
Alex-ID
agm005689223
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.48
ų
Cell a
6.0030
Å
Cell b
5.5817
Å
Cell c
10.5982
Å
α angle
67.89
°
β angle
47.54
°
γ angle
73.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg3Sn2
Li
2.00 · 16.7%
Ag
6.00 · 50.0%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-37.7345
eV
Raw total energy
-37.7345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1055
eV
DOS at Fermi level
3.7178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2263_spg12

Decomposition

Ag3Sn LiAg2Sn Sn

Computed at

2023-08-22 10:21:33.998594

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: agm005689223).

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 agm005689223
data_agm005689223
_cell_length_a     6.00299
_cell_length_b     5.58174
_cell_length_c     10.59822
_cell_angle_alpha  67.89363
_cell_angle_beta   47.53652
_cell_angle_gamma  73.50464
_cell_volume       242.48160
_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 0.99996 0.25000 0.75002 1.00000
  Li2 Li 0.00004 0.75000 0.24998 1.00000
  Ag1 Ag 0.50008 0.74998 0.24997 1.00000
  Ag2 Ag 0.49992 0.25002 0.75003 1.00000
  Ag3 Ag 0.84556 0.23145 0.07745 1.00000
  Ag4 Ag 0.15443 0.26860 0.42259 1.00000
  Ag5 Ag 0.84557 0.73140 0.57741 1.00000
  Ag6 Ag 0.15444 0.76855 0.92255 1.00000
  Sn1 Sn 0.33834 0.74516 0.58188 1.00000
  Sn2 Sn 0.33835 0.24513 0.08193 1.00000
  Sn3 Sn 0.66165 0.75487 0.91807 1.00000
  Sn4 Sn 0.66166 0.25484 0.41812 1.00000
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