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HgS

Alexandria ALEX

Alex-ID: agm074636637 · Space group: R3m (#160)

Basic Information

Formula
HgS
Alex-ID
agm074636637
Elements
2
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
323.44
ų
Cell a
4.2410
Å
Cell b
4.2413
Å
Cell c
20.9091
Å
α angle
95.80
°
β angle
84.21
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgS
Hg
6.00 · 50.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.4338
eV/atom
Corrected total energy
-32.1355
eV
Raw total energy
-28.1547
eV

Electronic Structure

Indirect band gap
0.0009
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.5808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2032_spg194

Decomposition

HgS

Computed at

2025-01-03 19:01:41

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: agm074636637).

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 agm074636637
data_agm074636637
_cell_length_a     4.24095
_cell_length_b     4.24128
_cell_length_c     20.90910
_cell_angle_alpha  95.79886
_cell_angle_beta   84.20555
_cell_angle_gamma  120.01301
_cell_volume       323.44217
_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 0.10442 0.14589 0.60419 1.00000
  Hg2 Hg 0.21622 0.03384 0.27064 1.00000
  Hg3 Hg 0.66008 0.59005 0.93739 1.00000
  Hg4 Hg 0.38129 0.86842 0.77078 1.00000
  Hg5 Hg 0.93713 0.31296 0.10397 1.00000
  Hg6 Hg 0.82600 0.42362 0.43746 1.00000
  S1 S 0.17329 0.07633 0.39596 1.00000
  S2 S 0.61774 0.63239 0.06254 1.00000
  S3 S 0.06194 0.18791 0.72928 1.00000
  S4 S 0.34054 0.90963 0.89591 1.00000
  S5 S 0.89653 0.35351 0.22915 1.00000
  S6 S 0.78481 0.46546 0.56272 1.00000
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