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In2Hg6Bi

Alexandria ALEX

Alex-ID: agm005652571 · Space group: P-6m2 (#187)

Basic Information

Formula
In2Hg6Bi
Alex-ID
agm005652571
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
247.19
ų
Cell a
3.3640
Å
Cell b
3.3637
Å
Cell c
25.2255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg6Bi
In
2.00 · 22.2%
Hg
6.00 · 66.7%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-10.7040
eV
Raw total energy
-10.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

In Hg Bi

Computed at

2023-07-07 12:27:50.350544

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: agm005652571).

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 agm005652571
data_agm005652571
_cell_length_a     3.36401
_cell_length_b     3.36372
_cell_length_c     25.22551
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00002
_cell_angle_gamma  120.00366
_cell_volume       247.19077
_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 0.33333 0.66667 0.66883 1.00000
  In2 In 0.33333 0.66667 0.33117 1.00000
  Hg1 Hg 0.33333 0.66667 0.11522 1.00000
  Hg2 Hg 0.66667 0.33333 0.55920 1.00000
  Hg3 Hg 0.66667 0.33333 0.22143 1.00000
  Hg4 Hg 0.66667 0.33333 0.77857 1.00000
  Hg5 Hg 0.66667 0.33333 0.44080 1.00000
  Hg6 Hg 0.33333 0.66667 0.88478 1.00000
  Bi1 Bi 0.66667 0.33333 0.00000 1.00000
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