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HgPd5Pb4

Alexandria ALEX

Alex-ID: agm003660751 · Space group: I4 (#79)

Basic Information

Formula
HgPd5Pb4
Alex-ID
agm003660751
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
218.77
ų
Cell a
5.4373
Å
Cell b
6.9011
Å
Cell c
6.9011
Å
α angle
81.07
°
β angle
66.80
°
γ angle
66.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPd5Pb4
Hg
1.00 · 10.0%
Pd
5.00 · 50.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.1345
eV/atom
Corrected total energy
-42.5035
eV
Raw total energy
-42.5035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1416
eV
DOS at Fermi level
3.7652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

PdPb Pd3Pb Hg

Computed at

2022-04-07 18:48:12.474196

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: agm003660751).

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 agm003660751
data_agm003660751
_cell_length_a     5.43727
_cell_length_b     6.90111
_cell_length_c     6.90111
_cell_angle_alpha  81.07218
_cell_angle_beta   66.80001
_cell_angle_gamma  66.80001
_cell_volume       218.76543
_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 0.17608 1.00000 1.00000 1.00000
  Pd1 Pd 0.79530 0.38560 0.91754 1.00000
  Pd2 Pd 0.18090 0.91754 0.61440 1.00000
  Pd3 Pd 0.71284 0.08246 0.38560 1.00000
  Pd4 Pd 0.09844 0.61440 0.08246 1.00000
  Pd5 Pd 0.67534 1.00000 1.00000 1.00000
  Pb1 Pb 0.42635 0.34641 0.73660 1.00000
  Pb2 Pb 0.77276 0.73660 0.65359 1.00000
  Pb3 Pb 0.16295 0.26340 0.34641 1.00000
  Pb4 Pb 0.50936 0.65359 0.26340 1.00000
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