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Hg5PtPb2

Alexandria ALEX

Alex-ID: agm006019723 · Space group: P1 (#1)

Basic Information

Formula
Hg5PtPb2
Alex-ID
agm006019723
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.41
ų
Cell a
6.1422
Å
Cell b
5.9650
Å
Cell c
8.4892
Å
α angle
47.94
°
β angle
63.92
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5PtPb2
Hg
5.00 · 62.5%
Pt
1.00 · 12.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
0.0529
eV/atom
Corrected total energy
-14.8863
eV
Raw total energy
-14.8863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1042
eV
DOS at Fermi level
2.6930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1334_spg1

Decomposition

PtPb2 Hg

Computed at

2023-09-10 15:11:39

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: agm006019723).

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 agm006019723
data_agm006019723
_cell_length_a     6.14215
_cell_length_b     5.96501
_cell_length_c     8.48917
_cell_angle_alpha  47.94143
_cell_angle_beta   63.92045
_cell_angle_gamma  72.68128
_cell_volume       207.41061
_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 0.88357 0.54865 0.13768 1.00000
  Hg2 Hg 0.63813 0.08428 0.16446 1.00000
  Hg3 Hg 0.45809 0.78297 0.79835 1.00000
  Hg4 Hg 0.19306 0.07394 0.09283 1.00000
  Hg5 Hg 0.33332 0.40938 0.34086 1.00000
  Pt1 Pt 0.03402 0.16039 0.78557 1.00000
  Pb1 Pb 0.03481 0.77234 0.61391 1.00000
  Pb2 Pb 0.64800 0.39105 0.62034 1.00000
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