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Hg6H2Pb

Alexandria ALEX

Alex-ID: agm005772268 · Space group: P-1 (#2)

Basic Information

Formula
Hg6H2Pb
Alex-ID
agm005772268
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.87
ų
Cell a
3.2484
Å
Cell b
19.0826
Å
Cell c
14.8228
Å
α angle
13.25
°
β angle
75.44
°
γ angle
75.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6H2Pb
Hg
6.00 · 66.7%
H
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
0.2092
eV/atom
Corrected total energy
-10.4707
eV
Raw total energy
-10.4707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.1176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2463_spg2

Decomposition

Hg HgH4 Pb

Computed at

2023-07-07 09:44:17.354810

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: agm005772268).

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 agm005772268
data_agm005772268
_cell_length_a     3.24838
_cell_length_b     19.08263
_cell_length_c     14.82284
_cell_angle_alpha  13.25423
_cell_angle_beta   75.43765
_cell_angle_gamma  75.63407
_cell_volume       203.87136
_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 0.72821 0.50672 0.16287 1.00000
  Hg2 Hg 0.09321 0.10277 0.49511 1.00000
  Hg3 Hg 0.27179 0.49328 0.83713 1.00000
  Hg4 Hg 0.66972 0.26540 0.87478 1.00000
  Hg5 Hg 0.90679 0.89723 0.50489 1.00000
  Hg6 Hg 0.33028 0.73460 0.12522 1.00000
  H1 H 0.39145 0.70739 0.45497 1.00000
  H2 H 0.60855 0.29261 0.54503 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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