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Cd9(Hg2Pb)2

Alexandria ALEX

Alex-ID: agm005646019 · Space group: P-3m1 (#164)

Basic Information

Formula
Cd9(Hg2Pb)2
Alex-ID
agm005646019
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
383.42
ų
Cell a
4.9883
Å
Cell b
4.9883
Å
Cell c
17.7923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd9(Hg2Pb)2
Cd
9.00 · 60.0%
Hg
4.00 · 26.7%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-16.1697
eV
Raw total energy
-16.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
4.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Cd Hg Pb

Computed at

2023-06-15 10:11:04.944583

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: agm005646019).

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 agm005646019
data_agm005646019
_cell_length_a     4.98831
_cell_length_b     4.98831
_cell_length_c     17.79233
_cell_angle_alpha  90.00014
_cell_angle_beta   89.99986
_cell_angle_gamma  119.99982
_cell_volume       383.41724
_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 0.00000 1.00000 0.32614 1.00000
  Cd2 Cd 1.00000 0.00000 0.67386 1.00000
  Cd3 Cd 0.00000 1.00000 0.84552 1.00000
  Cd4 Cd 1.00000 0.00000 0.15448 1.00000
  Cd5 Cd 0.33333 0.66667 0.55951 1.00000
  Cd6 Cd 0.66667 0.33333 0.44049 1.00000
  Cd7 Cd 0.66667 0.33333 0.05474 1.00000
  Cd8 Cd 0.33333 0.66667 0.94526 1.00000
  Cd9 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.37257 1.00000
  Hg2 Hg 0.66667 0.33333 0.62743 1.00000
  Hg3 Hg 0.66667 0.33333 0.88985 1.00000
  Hg4 Hg 0.33333 0.66667 0.11015 1.00000
  Pb1 Pb 0.33333 0.66667 0.75761 1.00000
  Pb2 Pb 0.66667 0.33333 0.24239 1.00000
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