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CsHg3Pb2

Alexandria ALEX

Alex-ID: agm005705170 · Space group: Cmcm (#63)

Basic Information

Formula
CsHg3Pb2
Alex-ID
agm005705170
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.77
ų
Cell a
6.7782
Å
Cell b
8.0384
Å
Cell c
8.0384
Å
α angle
99.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg3Pb2
Cs
2.00 · 16.7%
Hg
6.00 · 50.0%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.0691
eV/atom
Corrected total energy
-19.5410
eV
Raw total energy
-19.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
5.3231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Cs4Pb9 Cs5Hg19 Pb

Computed at

2023-08-17 12:49:30.255187

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: agm005705170).

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 agm005705170
data_agm005705170
_cell_length_a     6.77818
_cell_length_b     8.03836
_cell_length_c     8.03836
_cell_angle_alpha  99.65887
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.76524
_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 0.25000 0.32251 0.32251 1.00000
  Cs2 Cs 0.75000 0.67749 0.67749 1.00000
  Hg1 Hg 0.75000 0.44856 0.10529 1.00000
  Hg2 Hg 0.75000 0.10529 0.44856 1.00000
  Hg3 Hg 0.25000 0.55144 0.89471 1.00000
  Hg4 Hg 0.75000 0.05073 0.05073 1.00000
  Hg5 Hg 0.25000 0.94927 0.94927 1.00000
  Hg6 Hg 0.25000 0.89471 0.55144 1.00000
  Pb1 Pb 0.50000 0.78547 0.21453 1.00000
  Pb2 Pb 0.00000 0.78547 0.21453 1.00000
  Pb3 Pb 0.00000 0.21453 0.78547 1.00000
  Pb4 Pb 0.50000 0.21453 0.78547 1.00000
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