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Zn(Hg4Pb3)2

Alexandria ALEX

Alex-ID: agm072637571 · Space group: R-3 (#148)

Basic Information

Formula
Zn(Hg4Pb3)2
Alex-ID
agm072637571
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
410.91
ų
Cell a
7.8077
Å
Cell b
7.8077
Å
Cell c
7.8077
Å
α angle
70.74
°
β angle
70.74
°
γ angle
70.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Hg4Pb3)2
Zn
1.00 · 6.7%
Hg
8.00 · 53.3%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
0.0823
eV/atom
Corrected total energy
-25.1814
eV
Raw total energy
-25.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1046
eV
DOS at Fermi level
6.9008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Zn Hg Pb

Computed at

2024-10-08 16:06:38.322414

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: agm072637571).

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 agm072637571
data_agm072637571
_cell_length_a     7.80770
_cell_length_b     7.80770
_cell_length_c     7.80770
_cell_angle_alpha  70.73900
_cell_angle_beta   70.73900
_cell_angle_gamma  70.73900
_cell_volume       410.91072
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75374 0.75374 0.75374 1.00000
  Hg2 Hg 0.24626 0.24626 0.24626 1.00000
  Hg3 Hg 0.11975 0.64202 0.95224 1.00000
  Hg4 Hg 0.64202 0.95224 0.11975 1.00000
  Hg5 Hg 0.95224 0.11975 0.64202 1.00000
  Hg6 Hg 0.88025 0.35798 0.04776 1.00000
  Hg7 Hg 0.35798 0.04776 0.88025 1.00000
  Hg8 Hg 0.04776 0.88025 0.35798 1.00000
  Pb1 Pb 0.82613 0.55463 0.38124 1.00000
  Pb2 Pb 0.55463 0.38124 0.82613 1.00000
  Pb3 Pb 0.38124 0.82613 0.55463 1.00000
  Pb4 Pb 0.17387 0.44537 0.61876 1.00000
  Pb5 Pb 0.44537 0.61876 0.17387 1.00000
  Pb6 Pb 0.61876 0.17387 0.44537 1.00000
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