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Cs3Hg8Pb3

Alexandria ALEX

Alex-ID: agm005684806 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Hg8Pb3
Alex-ID
agm005684806
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
509.10
ų
Cell a
5.1415
Å
Cell b
10.0415
Å
Cell c
11.5479
Å
α angle
62.89
°
β angle
77.14
°
γ angle
75.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Hg8Pb3
Cs
3.00 · 21.4%
Hg
8.00 · 57.1%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.1235
eV/atom
Corrected total energy
-18.3111
eV
Raw total energy
-18.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Cs4Pb9 Cs5Hg19 Pb

Computed at

2023-06-29 10:15:07.401954

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: agm005684806).

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 agm005684806
data_agm005684806
_cell_length_a     5.14149
_cell_length_b     10.04147
_cell_length_c     11.54787
_cell_angle_alpha  62.88842
_cell_angle_beta   77.13724
_cell_angle_gamma  75.16638
_cell_volume       509.09634
_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 0.31238 0.74215 0.63310 1.00000
  Cs2 Cs 0.68762 0.25785 0.36690 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.11262 0.13828 0.63647 1.00000
  Hg2 Hg 0.88738 0.86172 0.36353 1.00000
  Hg3 Hg 0.87895 0.43356 0.80854 1.00000
  Hg4 Hg 0.12105 0.56644 0.19146 1.00000
  Hg5 Hg 0.50960 0.68021 0.30058 1.00000
  Hg6 Hg 0.49040 0.31979 0.69942 1.00000
  Hg7 Hg 0.35364 0.05041 0.24232 1.00000
  Hg8 Hg 0.64636 0.94959 0.75768 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.69845 0.61571 0.98738 1.00000
  Pb3 Pb 0.30155 0.38429 0.01262 1.00000
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