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In6Hg4Bi

Alexandria ALEX

Alex-ID: agm006046972 · Space group: P1 (#1)

Basic Information

Formula
In6Hg4Bi
Alex-ID
agm006046972
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
311.50
ų
Cell a
6.7065
Å
Cell b
7.0081
Å
Cell c
7.2833
Å
α angle
108.69
°
β angle
106.04
°
γ angle
86.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6Hg4Bi
In
6.00 · 54.5%
Hg
4.00 · 36.4%
Bi
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
0.0685
eV/atom
Corrected total energy
-21.1894
eV
Raw total energy
-21.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_266_spg8

Decomposition

In Hg Bi

Computed at

2023-10-05 04:16:38

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: agm006046972).

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 agm006046972
data_agm006046972
_cell_length_a     6.70651
_cell_length_b     7.00806
_cell_length_c     7.28325
_cell_angle_alpha  108.69237
_cell_angle_beta   106.04353
_cell_angle_gamma  86.37438
_cell_volume       311.50446
_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 0.13049 0.71174 0.67453 1.00000
  In2 In 0.67623 0.12042 0.62964 1.00000
  In3 In 0.85006 0.79728 0.27642 1.00000
  In4 In 0.05220 0.46914 0.94267 1.00000
  In5 In 0.34303 0.39657 0.36975 1.00000
  In6 In 0.49328 0.05595 0.99841 1.00000
  Hg1 Hg 0.80042 0.39108 0.36764 1.00000
  Hg2 Hg 0.58473 0.58018 0.83543 1.00000
  Hg3 Hg 0.38048 0.78795 0.26927 1.00000
  Hg4 Hg 0.18583 0.13559 0.60019 1.00000
  Bi1 Bi 0.00342 0.05427 0.03586 1.00000
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