Navigation

HEAS Data Platform · Materials Science Database

Hg2PbBr6

Alexandria ALEX

Alex-ID: agm005653918 · Space group: P-1 (#2)

Basic Information

Formula
Hg2PbBr6
Alex-ID
agm005653918
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.18
ų
Cell a
4.3617
Å
Cell b
8.2406
Å
Cell c
11.5894
Å
α angle
113.84
°
β angle
94.33
°
γ angle
112.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PbBr6
Hg
2.00 · 22.2%
Pb
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.5627
eV/atom
Corrected total energy
-19.5313
eV
Raw total energy
-19.5313
eV

Electronic Structure

Indirect band gap
2.0611
eV
Direct band gap
2.2469
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1894_spg2

Decomposition

HgBr2 PbBr2

Computed at

2023-07-06 13:49:42.730667

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: agm005653918).

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 agm005653918
data_agm005653918
_cell_length_a     4.36174
_cell_length_b     8.24062
_cell_length_c     11.58941
_cell_angle_alpha  113.83951
_cell_angle_beta   94.33036
_cell_angle_gamma  112.65309
_cell_volume       338.18476
_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 0.10755 0.74153 0.32255 1.00000
  Hg2 Hg 0.89245 0.25847 0.67745 1.00000
  Pb1 Pb 1.00000 1.00000 0.00000 1.00000
  Br1 Br 0.53562 0.75153 0.48535 1.00000
  Br2 Br 0.46437 0.24847 0.51465 1.00000
  Br3 Br 0.26486 0.23541 0.84203 1.00000
  Br4 Br 0.73404 0.27582 0.17061 1.00000
  Br5 Br 0.73514 0.76459 0.15797 1.00000
  Br6 Br 0.26596 0.72418 0.82939 1.00000
Get direct link