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HEAS Data Platform · Materials Science Database

SnHg7Pb12

Alexandria ALEX

Alex-ID: agm005776709 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SnHg7Pb12
Alex-ID
agm005776709
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
599.55
ų
Cell a
10.4549
Å
Cell b
9.7942
Å
Cell c
11.4419
Å
α angle
130.11
°
β angle
136.08
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg7Pb12
Sn
1.00 · 5.0%
Hg
7.00 · 35.0%
Pb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
0.0710
eV/atom
Corrected total energy
-49.6094
eV
Raw total energy
-49.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
7.4851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_166_spg2

Decomposition

Sn Hg Pb

Computed at

2023-07-16 17:21:15.231503

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: agm005776709).

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 agm005776709
data_agm005776709
_cell_length_a     10.45485
_cell_length_b     9.79424
_cell_length_c     11.44189
_cell_angle_alpha  130.11071
_cell_angle_beta   136.07659
_cell_angle_gamma  71.09438
_cell_volume       599.54705
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.97980 0.58334 0.80045 1.00000
  Hg2 Hg 0.97238 0.91608 0.19956 1.00000
  Hg3 Hg 0.56841 0.69860 0.70756 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.43159 0.30140 0.29244 1.00000
  Hg6 Hg 0.02762 0.08392 0.80044 1.00000
  Hg7 Hg 0.02020 0.41666 0.19955 1.00000
  Pb1 Pb 0.25623 0.60057 0.21488 1.00000
  Pb2 Pb 0.84883 0.14923 0.47912 1.00000
  Pb3 Pb 0.65046 0.66734 0.10711 1.00000
  Pb4 Pb 0.44705 0.95220 0.29217 1.00000
  Pb5 Pb 0.30171 0.31394 0.54975 1.00000
  Pb6 Pb 0.18245 0.70085 0.75349 1.00000
  Pb7 Pb 0.81755 0.29915 0.24651 1.00000
  Pb8 Pb 0.69829 0.68606 0.45025 1.00000
  Pb9 Pb 0.55295 0.04780 0.70783 1.00000
  Pb10 Pb 0.34954 0.33266 0.89289 1.00000
  Pb11 Pb 0.15117 0.85077 0.52088 1.00000
  Pb12 Pb 0.74377 0.39943 0.78512 1.00000
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