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Cd5Hg5Pb2

Alexandria ALEX

Alex-ID: agm005651357 · Space group: P-1 (#2)

Basic Information

Formula
Cd5Hg5Pb2
Alex-ID
agm005651357
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.65
ų
Cell a
4.9916
Å
Cell b
7.9441
Å
Cell c
10.2218
Å
α angle
56.65
°
β angle
72.83
°
γ angle
71.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Hg5Pb2
Cd
5.00 · 41.7%
Hg
5.00 · 41.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-12.9702
eV
Raw total energy
-12.9702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
3.5666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_29_spg12

Decomposition

Cd Hg Pb

Computed at

2023-06-18 23:28:03.026448

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: agm005651357).

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 agm005651357
data_agm005651357
_cell_length_a     4.99158
_cell_length_b     7.94414
_cell_length_c     10.22176
_cell_angle_alpha  56.64706
_cell_angle_beta   72.82900
_cell_angle_gamma  71.00508
_cell_volume       316.64951
_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 0.94525 0.78099 0.35758 1.00000
  Cd2 Cd 0.23322 0.74324 0.83050 1.00000
  Cd3 Cd 0.76678 0.25676 0.16950 1.00000
  Cd4 Cd 0.05475 0.21901 0.64242 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.39256 0.25235 0.97422 1.00000
  Hg3 Hg 0.31549 0.95719 0.42121 1.00000
  Hg4 Hg 0.68451 0.04281 0.57879 1.00000
  Hg5 Hg 0.60744 0.74765 0.02578 1.00000
  Pb1 Pb 0.89504 0.54712 0.74896 1.00000
  Pb2 Pb 0.10496 0.45288 0.25104 1.00000
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