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InHg3Pb2

Alexandria ALEX

Alex-ID: agm036730685 · Space group: P1 (#1)

Basic Information

Formula
InHg3Pb2
Alex-ID
agm036730685
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.68
ų
Cell a
3.3161
Å
Cell b
5.9921
Å
Cell c
9.7775
Å
α angle
113.40
°
β angle
97.19
°
γ angle
95.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg3Pb2
In
1.00 · 16.7%
Hg
3.00 · 50.0%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
0.0538
eV/atom
Corrected total energy
-10.9461
eV
Raw total energy
-10.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_182_spg8

Decomposition

In Hg Pb

Computed at

2025-04-13 16:29:57

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: agm036730685).

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 agm036730685
data_agm036730685
_cell_length_a     3.31609
_cell_length_b     5.99206
_cell_length_c     9.77753
_cell_angle_alpha  113.40219
_cell_angle_beta   97.18692
_cell_angle_gamma  95.39886
_cell_volume       174.67953
_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 0.72695 0.72555 0.32299 1.00000
  Hg1 Hg 0.13766 0.76520 0.84371 1.00000
  Hg2 Hg 0.77243 0.08561 0.18203 1.00000
  Hg3 Hg 0.42347 0.44876 0.50583 1.00000
  Pb1 Pb 0.06633 0.39758 0.99605 1.00000
  Pb2 Pb 0.37315 0.07729 0.64939 1.00000
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