Navigation

HEAS Data Platform · Materials Science Database

Li2Ag6Sn

Alexandria ALEX

Alex-ID: agm005673463 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag6Sn
Alex-ID
agm005673463
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.59
ų
Cell a
4.2353
Å
Cell b
5.0337
Å
Cell c
8.7601
Å
α angle
106.81
°
β angle
90.00
°
γ angle
114.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag6Sn
Li
2.00 · 22.2%
Ag
6.00 · 66.7%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.1445
eV/atom
Corrected total energy
-26.2389
eV
Raw total energy
-26.2389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
2.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Li2AgSn Ag

Computed at

2023-07-08 11:24:35.354329

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: agm005673463).

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 agm005673463
data_agm005673463
_cell_length_a     4.23532
_cell_length_b     5.03375
_cell_length_c     8.76008
_cell_angle_alpha  106.81487
_cell_angle_beta   90.00003
_cell_angle_gamma  114.87834
_cell_volume       160.58553
_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 0.67656 0.35311 0.73473 1.00000
  Li2 Li 0.32344 0.64689 0.26527 1.00000
  Ag1 Ag 0.33477 0.66955 0.94687 1.00000
  Ag2 Ag 0.66523 0.33045 0.05313 1.00000
  Ag3 Ag 0.99690 0.99380 0.16410 1.00000
  Ag4 Ag 0.66317 0.32634 0.38530 1.00000
  Ag5 Ag 0.00310 0.00620 0.83590 1.00000
  Ag6 Ag 0.33683 0.67366 0.61470 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
Get direct link