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HgPPb

Alexandria ALEX

Alex-ID: agm005689706 · Space group: Cm (#8)

Basic Information

Formula
HgPPb
Alex-ID
agm005689706
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.16
ų
Cell a
7.9565
Å
Cell b
7.0199
Å
Cell c
4.4591
Å
α angle
130.03
°
β angle
106.54
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPPb
Hg
2.00 · 33.3%
P
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
0.2251
eV/atom
Corrected total energy
-17.6077
eV
Raw total energy
-17.6077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2731
eV
DOS at Fermi level
1.1309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1428_spg1

Decomposition

Hg HgP14Pb Pb

Computed at

2023-06-18 07:20:05.904807

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: agm005689706).

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 agm005689706
data_agm005689706
_cell_length_a     7.95652
_cell_length_b     7.01991
_cell_length_c     4.45906
_cell_angle_alpha  130.02594
_cell_angle_beta   106.54062
_cell_angle_gamma  65.25263
_cell_volume       173.15824
_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 0.11337 0.34328 0.83126 1.00000
  Hg2 Hg 0.22109 0.79274 0.83452 1.00000
  P1 P 0.37622 0.53797 0.15332 1.00000
  P2 P 0.96265 0.23145 0.13970 1.00000
  Pb1 Pb 0.66620 0.46896 0.73413 1.00000
  Pb2 Pb 0.65831 0.02007 0.78092 1.00000
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