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Sn2HgPb4

Alexandria ALEX

Alex-ID: agm025784277 · Space group: C2/m (#12)

Basic Information

Formula
Sn2HgPb4
Alex-ID
agm025784277
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.21
ų
Cell a
5.9632
Å
Cell b
5.9632
Å
Cell c
8.0121
Å
α angle
81.61
°
β angle
98.39
°
γ angle
132.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2HgPb4
Sn
2.00 · 28.6%
Hg
1.00 · 14.3%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-22.9291
eV
Raw total energy
-22.9291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
2.7183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_176_spg12

Decomposition

Sn Hg Pb

Computed at

2025-05-29 12:49:32

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: agm025784277).

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 agm025784277
data_agm025784277
_cell_length_a     5.96321
_cell_length_b     5.96321
_cell_length_c     8.01213
_cell_angle_alpha  81.60935
_cell_angle_beta   98.39065
_cell_angle_gamma  132.54877
_cell_volume       207.21016
_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 0.71017 0.28983 0.13489 1.00000
  Sn2 Sn 0.28983 0.71017 0.86511 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.57662 0.42338 0.73068 1.00000
  Pb2 Pb 0.42338 0.57662 0.26932 1.00000
  Pb3 Pb 0.85823 0.14177 0.57501 1.00000
  Pb4 Pb 0.14177 0.85823 0.42499 1.00000
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