Navigation

HEAS Data Platform · Materials Science Database

Sn4HgPb8

Alexandria ALEX

Alex-ID: agm098095439 · Space group: Cm (#8)

Basic Information

Formula
Sn4HgPb8
Alex-ID
agm098095439
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
400.08
ų
Cell a
5.7641
Å
Cell b
8.9311
Å
Cell c
9.0658
Å
α angle
119.52
°
β angle
98.58
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4HgPb8
Sn
4.00 · 30.8%
Hg
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-45.2081
eV
Raw total energy
-45.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0700
eV
DOS at Fermi level
6.1756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Sn Hg Pb

Computed at

2025-06-22 15:37:07

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: agm098095439).

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 agm098095439
data_agm098095439
_cell_length_a     5.76409
_cell_length_b     8.93109
_cell_length_c     9.06577
_cell_angle_alpha  119.52106
_cell_angle_beta   98.58100
_cell_angle_gamma  90.03233
_cell_volume       400.07581
_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 0.18465 0.98273 0.96542 1.00000
  Sn2 Sn 0.59218 0.92511 0.41017 1.00000
  Sn3 Sn 0.39318 0.55891 0.11797 1.00000
  Sn4 Sn 0.59196 0.48509 0.41019 1.00000
  Hg1 Hg 0.66131 0.09354 0.18721 1.00000
  Pb1 Pb 0.18739 0.19055 0.38151 1.00000
  Pb2 Pb 0.28955 0.17201 0.75603 1.00000
  Pb3 Pb 0.09161 0.72831 0.45678 1.00000
  Pb4 Pb 0.28996 0.58420 0.75621 1.00000
  Pb5 Pb 0.89220 0.33430 0.06456 1.00000
  Pb6 Pb 0.76970 0.34049 0.68076 1.00000
  Pb7 Pb 0.89232 0.73020 0.06465 1.00000
  Pb8 Pb 0.66399 0.87455 0.74854 1.00000
Get direct link