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Sn(Hg3Bi)2

Alexandria ALEX

Alex-ID: agm005673571 · Space group: P-1 (#2)

Basic Information

Formula
Sn(Hg3Bi)2
Alex-ID
agm005673571
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.78
ų
Cell a
3.2743
Å
Cell b
6.9008
Å
Cell c
12.6054
Å
α angle
73.34
°
β angle
83.11
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Hg3Bi)2
Sn
1.00 · 11.1%
Hg
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0912
eV/atom
Corrected total energy
-13.1093
eV
Raw total energy
-13.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
4.8726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3414_spg2

Decomposition

Sn Hg Bi

Computed at

2023-07-09 17:08:34.991438

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: agm005673571).

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 agm005673571
data_agm005673571
_cell_length_a     3.27430
_cell_length_b     6.90075
_cell_length_c     12.60543
_cell_angle_alpha  73.34137
_cell_angle_beta   83.10648
_cell_angle_gamma  89.58780
_cell_volume       270.78393
_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
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.61997 0.78918 0.77110 1.00000
  Hg2 Hg 0.38003 0.21082 0.22890 1.00000
  Hg3 Hg 0.79652 0.89373 0.41770 1.00000
  Hg4 Hg 0.28582 0.50168 0.37412 1.00000
  Hg5 Hg 0.20348 0.10627 0.58230 1.00000
  Hg6 Hg 0.71418 0.49832 0.62588 1.00000
  Bi1 Bi 0.55266 0.15723 0.88529 1.00000
  Bi2 Bi 0.44734 0.84277 0.11471 1.00000
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