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In5HgBi3

Alexandria ALEX

Alex-ID: agm003568053 · Space group: P6_3/mcm (#193)

Basic Information

Formula
In5HgBi3
Alex-ID
agm003568053
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
528.95
ų
Cell a
6.8310
Å
Cell b
9.4563
Å
Cell c
9.4556
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5HgBi3
In
10.00 · 55.6%
Hg
2.00 · 11.1%
Bi
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
0.0451
eV/atom
Corrected total energy
-50.8930
eV
Raw total energy
-50.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.1068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

In Hg Bi

Computed at

2022-03-24 22:34:31.354741

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: agm003568053).

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 agm003568053
data_agm003568053
_cell_length_a     6.83103
_cell_length_b     9.45629
_cell_length_c     9.45558
_cell_angle_alpha  120.00249
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.95017
_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 0.00000 0.66668 0.33336 1.00000
  In2 In 0.50000 0.33332 0.66664 1.00000
  In3 In 0.00000 0.33332 0.66664 1.00000
  In4 In 0.50000 0.66668 0.33336 1.00000
  In5 In 0.75000 0.68868 0.68864 1.00000
  In6 In 0.75000 0.00004 0.31136 1.00000
  In7 In 0.75000 0.31141 0.00000 1.00000
  In8 In 0.25000 0.31132 0.31136 1.00000
  In9 In 0.25000 0.99996 0.68864 1.00000
  In10 In 0.25000 0.68859 1.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75000 0.35157 0.35148 1.00000
  Bi2 Bi 0.75000 0.00009 0.64852 1.00000
  Bi3 Bi 0.75000 0.64839 1.00000 1.00000
  Bi4 Bi 0.25000 0.64843 0.64852 1.00000
  Bi5 Bi 0.25000 0.99991 0.35148 1.00000
  Bi6 Bi 0.25000 0.35161 0.00000 1.00000
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