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CsHgPbCl5

Alexandria ALEX

Alex-ID: agm005068359 · Space group: C2/c (#15)

Basic Information

Formula
CsHgPbCl5
Alex-ID
agm005068359
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
600.98
ų
Cell a
8.0750
Å
Cell b
8.0750
Å
Cell c
10.4805
Å
α angle
103.12
°
β angle
103.12
°
γ angle
107.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHgPbCl5
Cs
2.00 · 12.5%
Hg
2.00 · 12.5%
Pb
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.5384
eV/atom
Corrected total energy
-47.0044
eV
Raw total energy
-47.0044
eV

Electronic Structure

Indirect band gap
2.0708
eV
Direct band gap
2.1438
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

HgCl2 CsPbCl3

Computed at

2022-07-12 14:35:00.665569

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: agm005068359).

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 agm005068359
data_agm005068359
_cell_length_a     8.07498
_cell_length_b     8.07498
_cell_length_c     10.48051
_cell_angle_alpha  103.11973
_cell_angle_beta   103.11973
_cell_angle_gamma  107.68524
_cell_volume       600.97609
_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
  Cs1 Cs 0.34274 0.65726 0.25000 1.00000
  Cs2 Cs 0.65726 0.34274 0.75000 1.00000
  Hg1 Hg 0.68556 0.31444 0.25000 1.00000
  Hg2 Hg 0.31444 0.68556 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.08049 0.91951 0.25000 1.00000
  Cl2 Cl 0.91951 0.08049 0.75000 1.00000
  Cl3 Cl 0.89914 0.31613 0.10516 1.00000
  Cl4 Cl 0.10086 0.68387 0.89484 1.00000
  Cl5 Cl 0.68387 0.10086 0.39484 1.00000
  Cl6 Cl 0.31613 0.89914 0.60516 1.00000
  Cl7 Cl 0.74876 0.61565 0.43532 1.00000
  Cl8 Cl 0.25124 0.38435 0.56468 1.00000
  Cl9 Cl 0.38435 0.25124 0.06468 1.00000
  Cl10 Cl 0.61565 0.74876 0.93532 1.00000
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