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Hg(PdPb3)2

Alexandria ALEX

Alex-ID: agm005705227 · Space group: Immm (#71)

Basic Information

Formula
Hg(PdPb3)2
Alex-ID
agm005705227
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
477.45
ų
Cell a
8.6273
Å
Cell b
8.6273
Å
Cell c
8.6273
Å
α angle
97.05
°
β angle
116.42
°
γ angle
115.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(PdPb3)2
Hg
2.00 · 11.1%
Pd
4.00 · 22.2%
Pb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-68.0117
eV
Raw total energy
-68.0117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
8.3769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

HgPdPb4 PdPb2

Computed at

2023-07-09 04:05:39.447093

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: agm005705227).

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 agm005705227
data_agm005705227
_cell_length_a     8.62732
_cell_length_b     8.62732
_cell_length_c     8.62732
_cell_angle_alpha  97.05127
_cell_angle_beta   116.41820
_cell_angle_gamma  115.61506
_cell_volume       477.45372
_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
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.12881 0.62881 1.00000
  Pd2 Pd 0.50000 0.87119 0.37119 1.00000
  Pd3 Pd 0.67209 0.67209 0.00000 1.00000
  Pd4 Pd 0.32791 0.32791 1.00000 1.00000
  Pb1 Pb 0.51355 0.80960 0.70395 1.00000
  Pb2 Pb 0.48645 0.19040 0.29605 1.00000
  Pb3 Pb 0.10565 0.80960 0.29605 1.00000
  Pb4 Pb 0.89435 0.19040 0.70395 1.00000
  Pb5 Pb 0.79591 0.04504 0.24913 1.00000
  Pb6 Pb 0.20409 0.95496 0.75087 1.00000
  Pb7 Pb 0.20409 0.45323 0.24913 1.00000
  Pb8 Pb 0.79591 0.54677 0.75087 1.00000
  Pb9 Pb 0.69211 0.33240 0.02451 1.00000
  Pb10 Pb 0.30789 0.66760 0.97549 1.00000
  Pb11 Pb 0.30789 0.33240 0.64029 1.00000
  Pb12 Pb 0.69211 0.66760 0.35971 1.00000
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