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In(HgS)5

Alexandria ALEX

Alex-ID: agm003673438 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In(HgS)5
Alex-ID
agm003673438
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.84
ų
Cell a
5.5039
Å
Cell b
7.1301
Å
Cell c
7.8505
Å
α angle
107.97
°
β angle
90.00
°
γ angle
112.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(HgS)5
In
1.00 · 9.1%
Hg
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.3168
eV/atom
Corrected total energy
-28.6959
eV
Raw total energy
-25.3786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

HgS In2HgS4 Hg

Computed at

2022-04-09 17:47:50.182388

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: agm003673438).

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 agm003673438
data_agm003673438
_cell_length_a     5.50386
_cell_length_b     7.13005
_cell_length_c     7.85054
_cell_angle_alpha  107.97019
_cell_angle_beta   90.00000
_cell_angle_gamma  112.70348
_cell_volume       267.84092
_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 0.00000 0.00000 1.00000
  Hg1 Hg 0.67198 0.34396 0.32720 1.00000
  Hg2 Hg 0.66087 0.32174 0.83397 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.33913 0.67826 0.16603 1.00000
  Hg5 Hg 0.32802 0.65604 0.67280 1.00000
  S1 S 0.86254 0.72508 0.19414 1.00000
  S2 S 0.83365 0.66730 0.68742 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.16635 0.33270 0.31258 1.00000
  S5 S 0.13746 0.27492 0.80586 1.00000
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