Navigation

HEAS Data Platform · Materials Science Database

HgHPb2

Alexandria ALEX

Alex-ID: agm005804015 · Space group: P-1 (#2)

Basic Information

Formula
HgHPb2
Alex-ID
agm005804015
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.99
ų
Cell a
3.4569
Å
Cell b
6.0302
Å
Cell c
9.6056
Å
α angle
92.55
°
β angle
88.71
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgHPb2
Hg
2.00 · 25.0%
H
2.00 · 25.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-20.7366
eV
Raw total energy
-20.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1131
eV
DOS at Fermi level
2.3120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8879_spg2

Decomposition

Hg HgH4 Pb

Computed at

2023-07-10 04:21:51.600473

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: agm005804015).

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 agm005804015
data_agm005804015
_cell_length_a     3.45687
_cell_length_b     6.03024
_cell_length_c     9.60560
_cell_angle_alpha  92.54780
_cell_angle_beta   88.70512
_cell_angle_gamma  89.95386
_cell_volume       199.98678
_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 0.27390 0.22800 0.04592 1.00000
  Hg2 Hg 0.72610 0.77200 0.95408 1.00000
  H1 H 0.09545 0.32096 0.87414 1.00000
  H2 H 0.90455 0.67904 0.12586 1.00000
  Pb1 Pb 0.03030 0.33120 0.66053 1.00000
  Pb2 Pb 0.96970 0.66880 0.33947 1.00000
  Pb3 Pb 0.46607 0.16607 0.34237 1.00000
  Pb4 Pb 0.53393 0.83393 0.65763 1.00000
Get direct link