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In8Hg6Sb

Alexandria ALEX

Alex-ID: agm072206281 · Space group: R-3 (#148)

Basic Information

Formula
In8Hg6Sb
Alex-ID
agm072206281
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
434.58
ų
Cell a
7.9763
Å
Cell b
7.9763
Å
Cell c
7.9763
Å
α angle
105.91
°
β angle
105.91
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Hg6Sb
In
8.00 · 53.3%
Hg
6.00 · 40.0%
Sb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-27.4205
eV
Raw total energy
-27.4205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_67_spg148

Decomposition

In Hg InSb

Computed at

2024-10-06 13:51:30.539617

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: agm072206281).

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 agm072206281
data_agm072206281
_cell_length_a     7.97630
_cell_length_b     7.97630
_cell_length_c     7.97630
_cell_angle_alpha  105.90926
_cell_angle_beta   105.90926
_cell_angle_gamma  105.90926
_cell_volume       434.58162
_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 0.65754 0.65754 0.65754 1.00000
  In2 In 0.34246 0.34246 0.34246 1.00000
  In3 In 0.78276 0.08461 0.65340 1.00000
  In4 In 0.08461 0.65340 0.78276 1.00000
  In5 In 0.65340 0.78276 0.08461 1.00000
  In6 In 0.21724 0.91539 0.34660 1.00000
  In7 In 0.91539 0.34660 0.21724 1.00000
  In8 In 0.34660 0.21724 0.91539 1.00000
  Hg1 Hg 0.42360 0.88146 0.72612 1.00000
  Hg2 Hg 0.88146 0.72612 0.42360 1.00000
  Hg3 Hg 0.72612 0.42360 0.88146 1.00000
  Hg4 Hg 0.57640 0.11854 0.27388 1.00000
  Hg5 Hg 0.11854 0.27388 0.57640 1.00000
  Hg6 Hg 0.27388 0.57640 0.11854 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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