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In3HgS4

Alexandria ALEX

Alex-ID: agm006100540 · Space group: Cc (#9)

Basic Information

Formula
In3HgS4
Alex-ID
agm006100540
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
452.18
ų
Cell a
6.6132
Å
Cell b
8.0051
Å
Cell c
10.5747
Å
α angle
114.88
°
β angle
90.00
°
γ angle
114.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3HgS4
S
8.00 · 50.0%
Hg
2.00 · 12.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.6577
eV/atom
Corrected total energy
-60.8825
eV
Raw total energy
-55.5748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
5.9530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1396_spg9

Decomposition

In2S3 Hg InS

Computed at

2023-10-06 22:52:33.455448

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: agm006100540).

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 agm006100540
data_agm006100540
_cell_length_a     6.61319
_cell_length_b     8.00509
_cell_length_c     10.57470
_cell_angle_alpha  114.87634
_cell_angle_beta   90.00000
_cell_angle_gamma  114.39729
_cell_volume       452.17877
_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
  S1 S 0.33411 0.17367 0.93647 1.00000
  S2 S 0.83956 0.17367 0.43647 1.00000
  S3 S 0.50873 0.44848 0.63345 1.00000
  S4 S 0.93975 0.44848 0.13345 1.00000
  S5 S 0.03644 0.63025 0.86689 1.00000
  S6 S 0.59381 0.63025 0.36689 1.00000
  S7 S 0.14177 0.73702 0.55274 1.00000
  S8 S 0.59525 0.73702 0.05274 1.00000
  Hg1 Hg 0.70088 0.04880 0.71836 1.00000
  Hg2 Hg 0.34792 0.04880 0.21836 1.00000
  In1 In 0.61022 0.41562 0.84749 1.00000
  In2 In 0.80540 0.41562 0.34749 1.00000
  In3 In 0.15833 0.48513 0.63428 1.00000
  In4 In 0.32681 0.48513 0.13428 1.00000
  In5 In 0.93674 0.84078 0.76017 1.00000
  In6 In 0.90404 0.84078 0.26017 1.00000
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