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In4Hg5Bi2

Alexandria ALEX

Alex-ID: agm005644291 · Space group: P-1 (#2)

Basic Information

Formula
In4Hg5Bi2
Alex-ID
agm005644291
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.56
ų
Cell a
3.4502
Å
Cell b
8.1472
Å
Cell c
12.2884
Å
α angle
104.32
°
β angle
97.86
°
γ angle
101.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg5Bi2
In
4.00 · 36.4%
Hg
5.00 · 45.5%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-19.9275
eV
Raw total energy
-19.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
4.3402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_903_spg2

Decomposition

In Hg Bi

Computed at

2023-06-21 19:44:21.344135

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: agm005644291).

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 agm005644291
data_agm005644291
_cell_length_a     3.45022
_cell_length_b     8.14716
_cell_length_c     12.28840
_cell_angle_alpha  104.31520
_cell_angle_beta   97.86100
_cell_angle_gamma  101.53976
_cell_volume       321.55808
_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 0.43459 0.51337 0.36815 1.00000
  In2 In 0.21262 0.35271 0.07114 1.00000
  In3 In 0.56541 0.48663 0.63185 1.00000
  In4 In 0.78738 0.64729 0.92886 1.00000
  Hg1 Hg 0.18836 0.11777 0.24737 1.00000
  Hg2 Hg 0.81164 0.88223 0.75263 1.00000
  Hg3 Hg 0.18490 0.84591 0.52349 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.81510 0.15409 0.47651 1.00000
  Bi1 Bi 0.05634 0.29344 0.79905 1.00000
  Bi2 Bi 0.94366 0.70656 0.20095 1.00000
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