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Cd3(HgPb)2

Alexandria ALEX

Alex-ID: agm005552145 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3(HgPb)2
Alex-ID
agm005552145
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
183.35
ų
Cell a
3.2993
Å
Cell b
3.3191
Å
Cell c
16.8251
Å
α angle
95.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(HgPb)2
Cd
3.00 · 42.9%
Hg
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-10.4099
eV
Raw total energy
-10.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0709
eV
DOS at Fermi level
3.1744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

Cd Hg Pb

Computed at

2023-06-05 05:49:42.103556

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: agm005552145).

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 agm005552145
data_agm005552145
_cell_length_a     3.29931
_cell_length_b     3.31913
_cell_length_c     16.82509
_cell_angle_alpha  95.65727
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00002
_cell_volume       183.35133
_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 0.50000 0.56265 0.12532 1.00000
  Cd2 Cd 0.50000 0.43735 0.87468 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 1.00000 0.87234 0.74464 1.00000
  Hg2 Hg 0.00000 0.12766 0.25536 1.00000
  Pb1 Pb 0.50000 0.70487 0.40969 1.00000
  Pb2 Pb 0.50000 0.29513 0.59031 1.00000
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