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Cs(Hg3Pb4)2

Alexandria ALEX

Alex-ID: agm072396583 · Space group: R-3 (#148)

Basic Information

Formula
Cs(Hg3Pb4)2
Alex-ID
agm072396583
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
492.68
ų
Cell a
8.2122
Å
Cell b
8.2122
Å
Cell c
8.2122
Å
α angle
72.89
°
β angle
72.89
°
γ angle
72.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Hg3Pb4)2
Cs
1.00 · 6.7%
Hg
6.00 · 40.0%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-32.4576
eV
Raw total energy
-32.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Cs5Hg19 Pb Hg

Computed at

2024-10-05 22:11:16.788541

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: agm072396583).

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 agm072396583
data_agm072396583
_cell_length_a     8.21224
_cell_length_b     8.21224
_cell_length_c     8.21224
_cell_angle_alpha  72.89445
_cell_angle_beta   72.89445
_cell_angle_gamma  72.89445
_cell_volume       492.68471
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.58064 0.35912 0.15544 1.00000
  Hg2 Hg 0.15544 0.58064 0.35912 1.00000
  Hg3 Hg 0.35912 0.15544 0.58064 1.00000
  Hg4 Hg 0.41936 0.64088 0.84456 1.00000
  Hg5 Hg 0.84456 0.41936 0.64088 1.00000
  Hg6 Hg 0.64088 0.84456 0.41936 1.00000
  Pb1 Pb 0.22885 0.22885 0.22885 1.00000
  Pb2 Pb 0.77115 0.77115 0.77115 1.00000
  Pb3 Pb 0.14689 0.46026 0.81491 1.00000
  Pb4 Pb 0.81491 0.14689 0.46026 1.00000
  Pb5 Pb 0.46026 0.81491 0.14689 1.00000
  Pb6 Pb 0.85311 0.53974 0.18509 1.00000
  Pb7 Pb 0.18509 0.85311 0.53974 1.00000
  Pb8 Pb 0.53974 0.18509 0.85311 1.00000
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