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HgH6Pd2Pb

Alexandria ALEX

Alex-ID: agm095925280 · Space group: P-1 (#2)

Basic Information

Formula
HgH6Pd2Pb
Alex-ID
agm095925280
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.44
ų
Cell a
6.7886
Å
Cell b
7.5505
Å
Cell c
8.8186
Å
α angle
118.93
°
β angle
125.92
°
γ angle
87.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH6Pd2Pb
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-67.6297
eV
Raw total energy
-67.6297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0683
eV
DOS at Fermi level
2.6624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3176_spg2

Decomposition

H2Pd3Pb HgH4 H6Pb PdPb

Computed at

2025-05-28 23:13:41

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: agm095925280).

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 agm095925280
data_agm095925280
_cell_length_a     6.78862
_cell_length_b     7.55053
_cell_length_c     8.81861
_cell_angle_alpha  118.93339
_cell_angle_beta   125.91629
_cell_angle_gamma  87.84349
_cell_volume       300.44437
_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 0.69448 0.87453 0.03204 1.00000
  Hg2 Hg 0.30552 0.12548 0.96796 1.00000
  H1 H 0.58217 0.61706 0.18302 1.00000
  H2 H 0.41782 0.38294 0.81698 1.00000
  H3 H 0.10507 0.90112 0.47577 1.00000
  H4 H 0.89493 0.09887 0.52423 1.00000
  H5 H 0.18370 0.71575 0.06046 1.00000
  H6 H 0.81629 0.28425 0.93954 1.00000
  H7 H 0.32132 0.06031 0.43653 1.00000
  H8 H 0.67868 0.93969 0.56347 1.00000
  H9 H 0.17236 0.77757 0.00037 1.00000
  H10 H 0.82763 0.22242 0.99962 1.00000
  H11 H 0.33010 0.17327 0.44253 1.00000
  H12 H 0.66990 0.82672 0.55747 1.00000
  Pd1 Pd 0.71035 0.43273 0.09308 1.00000
  Pd2 Pd 0.28964 0.56726 0.90692 1.00000
  Pd3 Pd 0.88681 0.84366 0.49849 1.00000
  Pd4 Pd 0.11320 0.15634 0.50151 1.00000
  Pb1 Pb 0.23920 0.56122 0.51723 1.00000
  Pb2 Pb 0.76082 0.43879 0.48278 1.00000
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