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HgPb2(SCl)2

Alexandria ALEX

Alex-ID: agm004545321 · Space group: C2/m (#12)

Basic Information

Formula
HgPb2(SCl)2
Alex-ID
agm004545321
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.27
ų
Cell a
4.2750
Å
Cell b
7.4682
Å
Cell c
7.7324
Å
α angle
72.13
°
β angle
73.95
°
γ angle
73.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPb2(SCl)2
Hg
1.00 · 14.3%
Pb
2.00 · 28.6%
S
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.9984
eV/atom
Corrected total energy
-25.5287
eV
Raw total energy
-24.2018
eV

Electronic Structure

Indirect band gap
2.2317
eV
Direct band gap
2.3706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_210_spg12

Decomposition

HgS PbCl2 PbS

Computed at

2022-06-23 02:25:19.481706

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: agm004545321).

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 agm004545321
data_agm004545321
_cell_length_a     4.27503
_cell_length_b     7.46824
_cell_length_c     7.73243
_cell_angle_alpha  72.13487
_cell_angle_beta   73.95243
_cell_angle_gamma  73.36856
_cell_volume       220.27050
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.14000 0.45074 0.26927 1.00000
  Pb2 Pb 0.86000 0.54926 0.73073 1.00000
  S1 S 0.19020 0.70162 0.91798 1.00000
  S2 S 0.80980 0.29838 0.08202 1.00000
  Cl1 Cl 0.52929 0.27232 0.66910 1.00000
  Cl2 Cl 0.47071 0.72768 0.33090 1.00000
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