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Cd4Hg9Pb2

Alexandria ALEX

Alex-ID: agm005646009 · Space group: P-3m1 (#164)

Basic Information

Formula
Cd4Hg9Pb2
Alex-ID
agm005646009
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
399.55
ų
Cell a
5.0477
Å
Cell b
5.0475
Å
Cell c
18.1120
Å
α angle
90.01
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Hg9Pb2
Cd
4.00 · 26.7%
Hg
9.00 · 60.0%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0912
eV/atom
Corrected total energy
-12.9918
eV
Raw total energy
-12.9918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1353
eV
DOS at Fermi level
5.8993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_105_spg164

Decomposition

Cd Hg Pb

Computed at

2023-06-16 22:49:27.726812

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: agm005646009).

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 agm005646009
data_agm005646009
_cell_length_a     5.04770
_cell_length_b     5.04745
_cell_length_c     18.11199
_cell_angle_alpha  90.00553
_cell_angle_beta   89.99531
_cell_angle_gamma  120.02025
_cell_volume       399.55206
_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
  Cd1 Cd 0.33331 0.66671 0.36918 1.00000
  Cd2 Cd 0.66669 0.33329 0.63082 1.00000
  Cd3 Cd 0.66669 0.33330 0.87787 1.00000
  Cd4 Cd 0.33331 0.66670 0.12213 1.00000
  Hg1 Hg 1.00000 0.00000 0.32065 1.00000
  Hg2 Hg 0.00000 1.00000 0.67935 1.00000
  Hg3 Hg 0.99999 0.00001 0.85504 1.00000
  Hg4 Hg 0.00001 0.99999 0.14496 1.00000
  Hg5 Hg 0.33332 0.66669 0.56491 1.00000
  Hg6 Hg 0.66668 0.33331 0.43509 1.00000
  Hg7 Hg 0.66668 0.33332 0.04210 1.00000
  Hg8 Hg 0.33332 0.66668 0.95790 1.00000
  Hg9 Hg 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33331 0.66670 0.76559 1.00000
  Pb2 Pb 0.66669 0.33330 0.23441 1.00000
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