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In2Hg2BiPb2

Alexandria ALEX

Alex-ID: agm004544210 · Space group: C2/m (#12)

Basic Information

Formula
In2Hg2BiPb2
Alex-ID
agm004544210
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.84
ų
Cell a
4.3541
Å
Cell b
6.3148
Å
Cell c
8.9779
Å
α angle
102.13
°
β angle
90.00
°
γ angle
110.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg2BiPb2
In
2.00 · 28.6%
Hg
2.00 · 28.6%
Bi
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-17.0348
eV
Raw total energy
-17.0348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_307_spg12

Decomposition

In Bi Hg Pb

Computed at

2022-06-22 05:05:42.652943

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: agm004544210).

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 agm004544210
data_agm004544210
_cell_length_a     4.35414
_cell_length_b     6.31479
_cell_length_c     8.97789
_cell_angle_alpha  102.13127
_cell_angle_beta   90.00000
_cell_angle_gamma  110.16698
_cell_volume       225.83536
_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 0.55711 0.11422 0.26005 1.00000
  In2 In 0.44289 0.88578 0.73995 1.00000
  Hg1 Hg 0.66098 0.32197 0.98496 1.00000
  Hg2 Hg 0.33902 0.67803 0.01504 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.72090 0.44179 0.64306 1.00000
  Pb2 Pb 0.27910 0.55821 0.35694 1.00000
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