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SnHg2BiPb5

Alexandria ALEX

Alex-ID: agm005176408 · Space group: I4/mcm (#140)

Basic Information

Formula
SnHg2BiPb5
Alex-ID
agm005176408
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
568.90
ų
Cell a
7.9905
Å
Cell b
7.9905
Å
Cell c
10.5507
Å
α angle
112.25
°
β angle
112.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg2BiPb5
Sn
2.00 · 11.1%
Hg
4.00 · 22.2%
Bi
2.00 · 11.1%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
0.1117
eV/atom
Corrected total energy
-52.2844
eV
Raw total energy
-52.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Sn Bi Hg Pb

Computed at

2023-01-19 13:50:57.033391

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: agm005176408).

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 agm005176408
data_agm005176408
_cell_length_a     7.99045
_cell_length_b     7.99045
_cell_length_c     10.55070
_cell_angle_alpha  112.25128
_cell_angle_beta   112.25128
_cell_angle_gamma  90.00000
_cell_volume       568.89922
_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 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.12429 0.37571 0.00000 1.00000
  Hg2 Hg 0.62429 0.12429 1.00000 1.00000
  Hg3 Hg 0.37571 0.87571 0.00000 1.00000
  Hg4 Hg 0.87571 0.62429 0.00000 1.00000
  Bi1 Bi 0.25000 0.25000 0.50000 1.00000
  Bi2 Bi 0.75000 0.75000 0.50000 1.00000
  Pb1 Pb 0.91119 0.41119 0.29814 1.00000
  Pb2 Pb 0.61305 0.11305 0.70186 1.00000
  Pb3 Pb 0.08881 0.58881 0.70186 1.00000
  Pb4 Pb 0.11305 0.08881 0.70186 1.00000
  Pb5 Pb 0.58881 0.61305 0.70186 1.00000
  Pb6 Pb 0.88695 0.91119 0.29814 1.00000
  Pb7 Pb 0.41119 0.38695 0.29814 1.00000
  Pb8 Pb 0.38695 0.88695 0.29814 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.00000 0.00000 0.00000 1.00000
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