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HgPbS

Alexandria ALEX

Alex-ID: agm005609358 · Space group: Cmme (#67)

Basic Information

Formula
HgPbS
Alex-ID
agm005609358
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
168.70
ų
Cell a
4.2510
Å
Cell b
4.2510
Å
Cell c
9.3355
Å
α angle
90.30
°
β angle
90.30
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPbS
Hg
2.00 · 33.3%
Pb
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.5090
eV/atom
Corrected total energy
-19.4475
eV
Raw total energy
-18.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
0.6500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9448_spg12

Decomposition

PbS Hg

Computed at

2023-06-18 11:54:21.666009

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: agm005609358).

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 agm005609358
data_agm005609358
_cell_length_a     4.25102
_cell_length_b     4.25102
_cell_length_c     9.33554
_cell_angle_alpha  90.30342
_cell_angle_beta   90.30341
_cell_angle_gamma  90.35887
_cell_volume       168.69622
_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 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.74754 0.74754 0.34709 1.00000
  Pb2 Pb 0.25246 0.25246 0.65291 1.00000
  S1 S 0.75175 0.75175 0.64098 1.00000
  S2 S 0.24825 0.24825 0.35902 1.00000
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