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In2Hg2Pb

Alexandria ALEX

Alex-ID: agm033160622 · Space group: C2/m (#12)

Basic Information

Formula
In2Hg2Pb
Alex-ID
agm033160622
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.43
ų
Cell a
3.3866
Å
Cell b
5.4115
Å
Cell c
8.3932
Å
α angle
107.97
°
β angle
107.28
°
γ angle
91.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg2Pb
In
2.00 · 40.0%
Hg
2.00 · 40.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
0.0579
eV/atom
Corrected total energy
-9.6797
eV
Raw total energy
-9.6797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
1.6062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

In Hg Pb

Computed at

2025-04-16 20:06:33

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: agm033160622).

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 agm033160622
data_agm033160622
_cell_length_a     3.38657
_cell_length_b     5.41152
_cell_length_c     8.39324
_cell_angle_alpha  107.97380
_cell_angle_beta   107.27620
_cell_angle_gamma  91.77164
_cell_volume       138.43308
_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 0.68492 0.60702 0.21290 1.00000
  In2 In 0.31506 0.39298 0.78710 1.00000
  Hg1 Hg 0.36367 0.79640 0.59080 1.00000
  Hg2 Hg 0.63633 0.20360 0.40921 1.00000
  Pb1 Pb 0.00001 1.00000 0.00000 1.00000
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