Navigation

HEAS Data Platform · Materials Science Database

In3Hg3S8

Alexandria ALEX

Alex-ID: agm005697167 · Space group: R-3m (#166)

Basic Information

Formula
In3Hg3S8
Alex-ID
agm005697167
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
339.06
ų
Cell a
7.8120
Å
Cell b
7.8120
Å
Cell c
7.8120
Å
α angle
60.26
°
β angle
60.26
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg3S8
In
3.00 · 21.4%
Hg
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.6467
eV/atom
Corrected total energy
-51.4653
eV
Raw total energy
-46.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9471
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

HgS In2HgS4 HgS9

Computed at

2023-06-29 11:12:07.504456

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: agm005697167).

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 agm005697167
data_agm005697167
_cell_length_a     7.81201
_cell_length_b     7.81201
_cell_length_c     7.81202
_cell_angle_alpha  60.25503
_cell_angle_beta   60.25502
_cell_angle_gamma  60.25507
_cell_volume       339.05800
_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 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.37605 0.37605 0.37605 1.00000
  Hg2 Hg 0.62395 0.62395 0.62395 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75954 0.75954 0.75954 1.00000
  S2 S 0.21949 0.75684 0.75684 1.00000
  S3 S 0.75684 0.21949 0.75684 1.00000
  S4 S 0.75684 0.75684 0.21949 1.00000
  S5 S 0.24046 0.24046 0.24046 1.00000
  S6 S 0.78051 0.24316 0.24316 1.00000
  S7 S 0.24316 0.78051 0.24316 1.00000
  S8 S 0.24316 0.24316 0.78051 1.00000
Get direct link