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Li3Sn3Hg2

Alexandria ALEX

Alex-ID: agm005577249 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Sn3Hg2
Alex-ID
agm005577249
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
171.92
ų
Cell a
3.2722
Å
Cell b
7.7890
Å
Cell c
7.7890
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sn3Hg2
Li
3.00 · 37.5%
Sn
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-20.5843
eV
Raw total energy
-20.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_101_spg189

Decomposition

Li3Sn3Hg2

Computed at

2023-06-05 22:18:52.630720

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: agm005577249).

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 agm005577249
data_agm005577249
_cell_length_a     3.27223
_cell_length_b     7.78896
_cell_length_c     7.78896
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.92307
_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 0.38542 0.38542 1.00000
  Li2 Li 0.50000 0.61458 1.00000 1.00000
  Li3 Li 0.50000 0.00000 0.61458 1.00000
  Sn1 Sn 0.00000 0.76487 0.76487 1.00000
  Sn2 Sn 0.00000 0.23513 1.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.23513 1.00000
  Hg1 Hg 0.00000 0.33333 0.66667 1.00000
  Hg2 Hg 0.00000 0.66667 0.33333 1.00000
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