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In3(HgPb)2

Alexandria ALEX

Alex-ID: agm011653919 · Space group: C2/m (#12)

Basic Information

Formula
In3(HgPb)2
Alex-ID
agm011653919
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.14
ų
Cell a
6.4101
Å
Cell b
6.4101
Å
Cell c
6.1978
Å
α angle
79.69
°
β angle
79.69
°
γ angle
51.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(HgPb)2
In
3.00 · 42.9%
Hg
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-16.0335
eV
Raw total energy
-16.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_31_spg12

Decomposition

In Hg Pb

Computed at

2024-05-09 23:06:42.106967

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: agm011653919).

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 agm011653919
data_agm011653919
_cell_length_a     6.41013
_cell_length_b     6.41013
_cell_length_c     6.19777
_cell_angle_alpha  79.68792
_cell_angle_beta   79.68792
_cell_angle_gamma  51.80477
_cell_volume       196.14010
_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 0.00000 0.00000 0.00000 1.00000
  In2 In 0.54798 0.54798 0.72876 1.00000
  In3 In 0.45202 0.45202 0.27124 1.00000
  Hg1 Hg 0.27542 0.27542 0.88083 1.00000
  Hg2 Hg 0.72458 0.72458 0.11917 1.00000
  Pb1 Pb 0.15549 0.15549 0.43651 1.00000
  Pb2 Pb 0.84451 0.84451 0.56349 1.00000
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