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In2Hg4Pb

Alexandria ALEX

Alex-ID: agm005833192 · Space group: C2/m (#12)

Basic Information

Formula
In2Hg4Pb
Alex-ID
agm005833192
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.83
ų
Cell a
3.8769
Å
Cell b
3.5048
Å
Cell c
17.1846
Å
α angle
95.19
°
β angle
82.90
°
γ angle
57.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg4Pb
Pb
1.00 · 14.3%
Hg
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-10.2881
eV
Raw total energy
-10.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
2.3724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3382_spg12

Decomposition

In Hg Pb

Computed at

2023-09-29 14:06:50

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: agm005833192).

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 agm005833192
data_agm005833192
_cell_length_a     3.87693
_cell_length_b     3.50482
_cell_length_c     17.18457
_cell_angle_alpha  95.18808
_cell_angle_beta   82.90214
_cell_angle_gamma  57.87907
_cell_volume       192.82851
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.89814 0.76738 0.43051 1.00000
  Hg2 Hg 0.55380 0.06648 0.84841 1.00000
  Hg3 Hg 0.44620 0.93352 0.15159 1.00000
  Hg4 Hg 0.10186 0.23262 0.56949 1.00000
  In1 In 0.67940 0.33087 0.28961 1.00000
  In2 In 0.32060 0.66913 0.71039 1.00000
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