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In8Hg3Pb4

Alexandria ALEX

Alex-ID: agm005698346 · Space group: C2/m (#12)

Basic Information

Formula
In8Hg3Pb4
Alex-ID
agm005698346
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.87
ų
Cell a
6.4599
Å
Cell b
8.4068
Å
Cell c
8.4068
Å
α angle
90.39
°
β angle
81.70
°
γ angle
81.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Hg3Pb4
In
8.00 · 53.3%
Hg
3.00 · 20.0%
Pb
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-36.3810
eV
Raw total energy
-36.3810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.5065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_78_spg12

Decomposition

In Hg Pb

Computed at

2023-06-29 19:59:21.105341

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: agm005698346).

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 agm005698346
data_agm005698346
_cell_length_a     6.45988
_cell_length_b     8.40684
_cell_length_c     8.40684
_cell_angle_alpha  90.38785
_cell_angle_beta   81.70411
_cell_angle_gamma  81.70415
_cell_volume       446.86935
_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 0.77824 0.73439 0.73439 1.00000
  In2 In 0.00000 0.36125 0.63875 1.00000
  In3 In 0.27707 0.74704 0.74704 1.00000
  In4 In 0.50000 0.25650 0.74350 1.00000
  In5 In 0.50000 0.74350 0.25650 1.00000
  In6 In 0.72293 0.25296 0.25296 1.00000
  In7 In 1.00000 0.63875 0.36125 1.00000
  In8 In 0.22176 0.26561 0.26561 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.50000 1.00000
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