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Hg4Pb2Se5

Alexandria ALEX

Alex-ID: agm005683230 · Space group: R-3m (#166)

Basic Information

Formula
Hg4Pb2Se5
Alex-ID
agm005683230
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.26
ų
Cell a
4.3447
Å
Cell b
4.3447
Å
Cell c
20.1147
Å
α angle
83.80
°
β angle
83.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Pb2Se5
Hg
4.00 · 36.4%
Pb
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-28.4727
eV
Raw total energy
-28.4727
eV

Electronic Structure

Indirect band gap
0.0515
eV
Direct band gap
0.2114
eV
DOS at Fermi level
0.5350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_3_spg166

Decomposition

PbSe Hg HgSe

Computed at

2023-06-22 13:53:10.121049

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: agm005683230).

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 agm005683230
data_agm005683230
_cell_length_a     4.34472
_cell_length_b     4.34472
_cell_length_c     20.11466
_cell_angle_alpha  83.79998
_cell_angle_beta   83.79998
_cell_angle_gamma  59.99999
_cell_volume       326.25966
_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 0.68413 0.68413 0.94761 1.00000
  Hg2 Hg 0.58495 0.58495 0.24514 1.00000
  Hg3 Hg 0.41505 0.41505 0.75486 1.00000
  Hg4 Hg 0.31587 0.31587 0.05239 1.00000
  Pb1 Pb 0.13653 0.13653 0.59040 1.00000
  Pb2 Pb 0.86347 0.86347 0.40960 1.00000
  Se1 Se 0.77288 0.77288 0.68136 1.00000
  Se2 Se 0.62860 0.62860 0.11420 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.37140 0.37140 0.88580 1.00000
  Se5 Se 0.22712 0.22712 0.31864 1.00000
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