Navigation

HEAS Data Platform · Materials Science Database

Sn(HgBi2)2

Alexandria ALEX

Alex-ID: agm096168939 · Space group: Pm (#6)

Basic Information

Formula
Sn(HgBi2)2
Alex-ID
agm096168939
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
238.98
ų
Cell a
4.3515
Å
Cell b
5.7359
Å
Cell c
9.6810
Å
α angle
81.49
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(HgBi2)2
Sn
1.00 · 14.3%
Hg
2.00 · 28.6%
Bi
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
0.1212
eV/atom
Corrected total energy
-19.4000
eV
Raw total energy
-19.4000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2500
eV
DOS at Fermi level
2.5308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_0_spg139

Decomposition

Sn Hg Bi

Computed at

2025-04-11 12:58:27

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: agm096168939).

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 agm096168939
data_agm096168939
_cell_length_a     4.35153
_cell_length_b     5.73589
_cell_length_c     9.68101
_cell_angle_alpha  81.49187
_cell_angle_beta   89.98434
_cell_angle_gamma  89.99149
_cell_volume       238.97742
_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 0.00006 0.55927 0.96999 1.00000
  Hg1 Hg 0.99986 0.01978 0.06830 1.00000
  Hg2 Hg 0.50001 0.01214 0.46625 1.00000
  Bi1 Bi 0.49997 0.38460 0.21565 1.00000
  Bi2 Bi 0.00001 0.26314 0.66605 1.00000
  Bi3 Bi 0.00003 0.62268 0.38382 1.00000
  Bi4 Bi 0.50007 0.63840 0.72994 1.00000
Get direct link