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In3Hg8Pb3

Alexandria ALEX

Alex-ID: agm009094563 · Space group: Immm (#71)

Basic Information

Formula
In3Hg8Pb3
Alex-ID
agm009094563
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
438.92
ų
Cell a
12.2686
Å
Cell b
12.2686
Å
Cell c
12.2686
Å
α angle
164.05
°
β angle
119.77
°
γ angle
62.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg8Pb3
In
3.00 · 21.4%
Hg
8.00 · 57.1%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
0.1215
eV/atom
Corrected total energy
-20.6210
eV
Raw total energy
-20.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_100_spg71

Decomposition

In Hg Pb

Computed at

2024-05-10 00:27:59.289594

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: agm009094563).

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 agm009094563
data_agm009094563
_cell_length_a     12.26859
_cell_length_b     12.26859
_cell_length_c     12.26859
_cell_angle_alpha  164.05381
_cell_angle_beta   119.77050
_cell_angle_gamma  62.73883
_cell_volume       438.92389
_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 0.50000 0.00000 0.50000 1.00000
  In2 In 0.23490 0.00000 0.23490 1.00000
  In3 In 0.76510 0.00000 0.76510 1.00000
  Hg1 Hg 0.01865 0.70423 0.31442 1.00000
  Hg2 Hg 0.98135 0.29577 0.68558 1.00000
  Hg3 Hg 0.61019 0.29577 0.31442 1.00000
  Hg4 Hg 0.38981 0.70423 0.68558 1.00000
  Hg5 Hg 0.73979 0.60926 0.13052 1.00000
  Hg6 Hg 0.26021 0.39074 0.86948 1.00000
  Hg7 Hg 0.52126 0.39074 0.13052 1.00000
  Hg8 Hg 0.47874 0.60926 0.86948 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.85992 0.85992 0.00000 1.00000
  Pb3 Pb 0.14008 0.14008 0.00000 1.00000
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