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In4Hg3Pb

Alexandria ALEX

Alex-ID: agm003554902 · Space group: R-3m (#166)

Basic Information

Formula
In4Hg3Pb
Alex-ID
agm003554902
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.77
ų
Cell a
4.6108
Å
Cell b
4.6108
Å
Cell c
12.7074
Å
α angle
79.55
°
β angle
79.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg3Pb
In
4.00 · 50.0%
Hg
3.00 · 37.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0832
eV/atom
Corrected total energy
-15.2038
eV
Raw total energy
-15.2038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

In Hg Pb

Computed at

2022-03-22 15:04:36.689539

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: agm003554902).

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 agm003554902
data_agm003554902
_cell_length_a     4.61078
_cell_length_b     4.61077
_cell_length_c     12.70741
_cell_angle_alpha  79.54748
_cell_angle_beta   79.54748
_cell_angle_gamma  60.00000
_cell_volume       228.76556
_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
  In1 In 0.61951 0.61951 0.14148 1.00000
  In2 In 0.87422 0.87422 0.37735 1.00000
  In3 In 0.38049 0.38049 0.85852 1.00000
  In4 In 0.12578 0.12578 0.62265 1.00000
  Hg1 Hg 0.75139 0.75139 0.74582 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.24861 0.24861 0.25418 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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