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Hg3S13

Alexandria ALEX

Alex-ID: agm007809403 · Space group: P1 (#1)

Basic Information

Formula
Hg3S13
Alex-ID
agm007809403
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
502.15
ų
Cell a
4.4723
Å
Cell b
6.6504
Å
Cell c
18.8516
Å
α angle
92.22
°
β angle
106.39
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3S13
Hg
3.00 · 18.8%
S
13.00 · 81.3%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.4671
eV/atom
Corrected total energy
-62.2130
eV
Raw total energy
-53.5880
eV

Electronic Structure

Indirect band gap
0.1044
eV
Direct band gap
0.3742
eV
DOS at Fermi level
2.2115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_93_spg1

Decomposition

HgS HgS9

Computed at

2025-04-02 18:38:43.002774

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: agm007809403).

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 agm007809403
data_agm007809403
_cell_length_a     4.47232
_cell_length_b     6.65037
_cell_length_c     18.85165
_cell_angle_alpha  92.22144
_cell_angle_beta   106.38936
_cell_angle_gamma  109.33004
_cell_volume       502.15157
_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
  Hg1 Hg 0.25853 0.05764 0.24670 1.00000
  Hg2 Hg 0.33984 0.81261 0.02712 1.00000
  Hg3 Hg 0.98868 0.13609 0.77934 1.00000
  S1 S 0.41236 0.76488 0.20546 1.00000
  S2 S 0.99659 0.48842 0.18169 1.00000
  S3 S 0.03614 0.33027 0.27373 1.00000
  S4 S 0.49830 0.52748 0.98470 1.00000
  S5 S 0.13216 0.08940 0.05586 1.00000
  S6 S 0.08743 0.25256 0.96421 1.00000
  S7 S 0.28931 0.89020 0.80839 1.00000
  S8 S 0.06657 0.64667 0.71859 1.00000
  S9 S 0.72076 0.39639 0.74472 1.00000
  S10 S 0.58190 0.74226 0.54736 1.00000
  S11 S 0.56471 0.80691 0.43651 1.00000
  S12 S 0.52523 0.97982 0.59551 1.00000
  S13 S 0.50149 0.07840 0.43010 1.00000
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