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Ag2HgPb8

Alexandria ALEX

Alex-ID: agm003535652 · Space group: C2/m (#12)

Basic Information

Formula
Ag2HgPb8
Alex-ID
agm003535652
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.91
ų
Cell a
5.6196
Å
Cell b
7.9618
Å
Cell c
7.9618
Å
α angle
109.94
°
β angle
98.75
°
γ angle
98.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2HgPb8
Ag
2.00 · 18.2%
Hg
1.00 · 9.1%
Pb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-34.9382
eV
Raw total energy
-34.9382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0722
eV
DOS at Fermi level
3.5057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_133_spg12

Decomposition

Ag Hg Pb

Computed at

2022-03-13 14:09:13.391585

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: agm003535652).

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 agm003535652
data_agm003535652
_cell_length_a     5.61963
_cell_length_b     7.96181
_cell_length_c     7.96181
_cell_angle_alpha  109.94038
_cell_angle_beta   98.74731
_cell_angle_gamma  98.74731
_cell_volume       322.90734
_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
  Ag1 Ag 0.00000 0.32309 0.67691 1.00000
  Ag2 Ag 0.00000 0.67691 0.32309 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.88701 0.92590 0.67092 1.00000
  Pb2 Pb 0.88701 0.67092 0.92590 1.00000
  Pb3 Pb 0.33524 0.63935 0.63935 1.00000
  Pb4 Pb 0.50000 0.75494 0.24506 1.00000
  Pb5 Pb 0.50000 0.24506 0.75494 1.00000
  Pb6 Pb 0.66476 0.36065 0.36065 1.00000
  Pb7 Pb 0.11299 0.32908 0.07410 1.00000
  Pb8 Pb 0.11299 0.07410 0.32908 1.00000
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