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Cd4HgPb

Alexandria ALEX

Alex-ID: agm003740176 · Space group: C2/c (#15)

Basic Information

Formula
Cd4HgPb
Alex-ID
agm003740176
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
303.53
ų
Cell a
5.7400
Å
Cell b
5.6572
Å
Cell c
10.2670
Å
α angle
107.75
°
β angle
106.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4HgPb
Cd
8.00 · 66.7%
Hg
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0558
eV/atom
Corrected total energy
-14.8579
eV
Raw total energy
-14.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
2.5778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1113_spg74

Decomposition

Cd Hg Pb

Computed at

2022-04-18 08:44:20.429708

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: agm003740176).

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 agm003740176
data_agm003740176
_cell_length_a     5.74004
_cell_length_b     5.65722
_cell_length_c     10.26696
_cell_angle_alpha  107.75291
_cell_angle_beta   106.23272
_cell_angle_gamma  90.00000
_cell_volume       303.53381
_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 0.59414 0.15782 0.82435 1.00000
  Cd2 Cd 0.76979 0.34218 0.17565 1.00000
  Cd3 Cd 0.40586 0.84218 0.17565 1.00000
  Cd4 Cd 0.23021 0.65782 0.82435 1.00000
  Cd5 Cd 0.04325 0.08037 0.65833 1.00000
  Cd6 Cd 0.38492 0.41963 0.34167 1.00000
  Cd7 Cd 0.95675 0.91963 0.34167 1.00000
  Cd8 Cd 0.61508 0.58037 0.65833 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.82572 0.75000 1.00000 1.00000
  Pb2 Pb 0.17428 0.25000 0.00000 1.00000
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