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HgPbI4

Alexandria ALEX

Alex-ID: agm005779189 · Space group: C2/c (#15)

Basic Information

Formula
HgPbI4
Alex-ID
agm005779189
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
536.91
ų
Cell a
8.0415
Å
Cell b
8.1278
Å
Cell c
9.9535
Å
α angle
104.80
°
β angle
104.45
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPbI4
Hg
2.00 · 16.7%
Pb
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.3887
eV/atom
Corrected total energy
-25.2042
eV
Raw total energy
-25.2042
eV

Electronic Structure

Indirect band gap
1.3911
eV
Direct band gap
1.5670
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

HgI2 PbI2

Computed at

2023-07-28 13:05:31.424005

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: agm005779189).

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 agm005779189
data_agm005779189
_cell_length_a     8.04152
_cell_length_b     8.12783
_cell_length_c     9.95353
_cell_angle_alpha  104.79949
_cell_angle_beta   104.44562
_cell_angle_gamma  112.23394
_cell_volume       536.91043
_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 0.42194 0.17194 0.84387 1.00000
  Hg2 Hg 0.57806 0.82806 0.15613 1.00000
  Pb1 Pb 0.92923 0.67923 0.85846 1.00000
  Pb2 Pb 0.07077 0.32077 0.14154 1.00000
  I1 I 0.44384 0.70689 0.37448 1.00000
  I2 I 0.67511 0.91230 0.88943 1.00000
  I3 I 0.06937 0.83242 0.62552 1.00000
  I4 I 0.78567 0.52287 0.11057 1.00000
  I5 I 0.55616 0.29311 0.62552 1.00000
  I6 I 0.93063 0.16758 0.37448 1.00000
  I7 I 0.32489 0.08770 0.11057 1.00000
  I8 I 0.21433 0.47713 0.88943 1.00000
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