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SnHg7Pb3

Alexandria ALEX

Alex-ID: agm005995410 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SnHg7Pb3
Alex-ID
agm005995410
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
638.90
ų
Cell a
3.4034
Å
Cell b
14.9461
Å
Cell c
12.6422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg7Pb3
Sn
2.00 · 9.1%
Hg
14.00 · 63.6%
Pb
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
0.0920
eV/atom
Corrected total energy
-33.2854
eV
Raw total energy
-33.2854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
6.9562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_287_spg63

Decomposition

Sn Hg Pb

Computed at

2023-08-13 04:02:43.258320

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: agm005995410).

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 agm005995410
data_agm005995410
_cell_length_a     3.40339
_cell_length_b     14.94607
_cell_length_c     12.64224
_cell_angle_alpha  89.99994
_cell_angle_beta   89.99999
_cell_angle_gamma  96.53763
_cell_volume       638.89534
_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 0.92201 0.84402 0.25000 1.00000
  Sn2 Sn 0.07799 0.15598 0.75000 1.00000
  Hg1 Hg 0.37543 0.75086 0.75000 1.00000
  Hg2 Hg 0.62457 0.24914 0.25000 1.00000
  Hg3 Hg 0.49605 0.99209 0.37581 1.00000
  Hg4 Hg 0.50395 0.00791 0.62419 1.00000
  Hg5 Hg 0.50395 0.00791 0.87581 1.00000
  Hg6 Hg 0.49605 0.99209 0.12419 1.00000
  Hg7 Hg 0.35109 0.70219 0.38782 1.00000
  Hg8 Hg 0.64891 0.29781 0.61218 1.00000
  Hg9 Hg 0.29303 0.58607 0.57607 1.00000
  Hg10 Hg 0.70697 0.41393 0.42393 1.00000
  Hg11 Hg 0.70697 0.41393 0.07607 1.00000
  Hg12 Hg 0.29303 0.58607 0.92393 1.00000
  Hg13 Hg 0.35109 0.70219 0.11218 1.00000
  Hg14 Hg 0.64891 0.29781 0.88782 1.00000
  Pb1 Pb 0.08355 0.16711 0.45378 1.00000
  Pb2 Pb 0.91645 0.83289 0.54622 1.00000
  Pb3 Pb 0.22265 0.44531 0.75000 1.00000
  Pb4 Pb 0.77735 0.55469 0.25000 1.00000
  Pb5 Pb 0.08355 0.16711 0.04622 1.00000
  Pb6 Pb 0.91645 0.83289 0.95378 1.00000
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