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Hg(PdPb)2

Alexandria ALEX

Alex-ID: agm034140717 · Space group: Cmmm (#65)

Basic Information

Formula
Hg(PdPb)2
Alex-ID
agm034140717
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.47
ų
Cell a
7.6070
Å
Cell b
7.6070
Å
Cell c
3.5175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(PdPb)2
Hg
1.00 · 20.0%
Pd
2.00 · 40.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-19.0542
eV
Raw total energy
-19.0542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
2.0202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

PdPb Hg

Computed at

2025-04-13 23:41:42

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: agm034140717).

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 agm034140717
data_agm034140717
_cell_length_a     7.60703
_cell_length_b     7.60703
_cell_length_c     3.51754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.09539
_cell_volume       116.47350
_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 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.30995 0.69005 0.00000 1.00000
  Pd2 Pd 0.69005 0.30995 0.00000 1.00000
  Pb1 Pb 0.85549 0.14451 0.50000 1.00000
  Pb2 Pb 0.14451 0.85549 0.50000 1.00000
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