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Cd3Hg2Pb

Alexandria ALEX

Alex-ID: agm003409643 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd3Hg2Pb
Alex-ID
agm003409643
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
320.51
ų
Cell a
4.3306
Å
Cell b
4.3306
Å
Cell c
17.3621
Å
α angle
97.16
°
β angle
97.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Hg2Pb
Cd
6.00 · 50.0%
Hg
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-13.1766
eV
Raw total energy
-13.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
3.2743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_77_spg139

Decomposition

Cd Hg Pb

Computed at

2022-02-12 18:30:07.424574

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: agm003409643).

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 agm003409643
data_agm003409643
_cell_length_a     4.33063
_cell_length_b     4.33063
_cell_length_c     17.36213
_cell_angle_alpha  97.16428
_cell_angle_beta   97.16428
_cell_angle_gamma  90.00000
_cell_volume       320.51089
_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 0.45737 0.95738 0.91475 1.00000
  Cd2 Cd 0.95737 0.45738 0.91475 1.00000
  Cd3 Cd 0.54263 0.04262 0.08525 1.00000
  Cd4 Cd 0.31215 0.31215 0.62429 1.00000
  Cd5 Cd 0.68785 0.68785 0.37571 1.00000
  Cd6 Cd 0.04263 0.54262 0.08525 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Hg3 Hg 0.39639 0.39639 0.79277 1.00000
  Hg4 Hg 0.60361 0.60361 0.20723 1.00000
  Pb1 Pb 0.85974 0.85974 0.71948 1.00000
  Pb2 Pb 0.14026 0.14026 0.28052 1.00000
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