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In4HgBiS8

Alexandria ALEX

Alex-ID: agm004920122 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
In4HgBiS8
Alex-ID
agm004920122
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
356.68
ų
Cell a
7.9172
Å
Cell b
7.9172
Å
Cell c
8.0042
Å
α angle
60.36
°
β angle
60.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4HgBiS8
In
4.00 · 28.6%
Hg
1.00 · 7.1%
Bi
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.7970
eV/atom
Corrected total energy
-59.4974
eV
Raw total energy
-54.1897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

In2HgS4 Bi2S3 In2S3 Hg

Computed at

2022-07-02 15:52:20.697595

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: agm004920122).

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 agm004920122
data_agm004920122
_cell_length_a     7.91715
_cell_length_b     7.91715
_cell_length_c     8.00424
_cell_angle_alpha  60.35927
_cell_angle_beta   60.35927
_cell_angle_gamma  60.00000
_cell_volume       356.68155
_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 0.62597 0.62597 0.12210 1.00000
  In2 In 0.00139 0.49708 0.50013 1.00000
  In3 In 0.49708 0.00139 0.50013 1.00000
  In4 In 0.00139 0.00139 0.50013 1.00000
  Hg1 Hg 0.37113 0.37113 0.88661 1.00000
  Bi1 Bi 0.00290 0.00290 0.99130 1.00000
  S1 S 0.24904 0.77727 0.72464 1.00000
  S2 S 0.77727 0.24904 0.72464 1.00000
  S3 S 0.24904 0.24904 0.72464 1.00000
  S4 S 0.23851 0.23851 0.28446 1.00000
  S5 S 0.74910 0.22693 0.27488 1.00000
  S6 S 0.22693 0.74910 0.27488 1.00000
  S7 S 0.74910 0.74910 0.27488 1.00000
  S8 S 0.76115 0.76115 0.71655 1.00000
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