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HgSeS2

Alexandria ALEX

Alex-ID: agm005778024 · Space group: P2_1/c (#14)

Basic Information

Formula
HgSeS2
Alex-ID
agm005778024
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
619.19
ų
Cell a
6.0509
Å
Cell b
11.1877
Å
Cell c
9.1555
Å
α angle
87.49
°
β angle
89.95
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSeS2
Hg
4.00 · 25.0%
Se
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-52.8795
eV
Raw total energy
-47.5718
eV

Electronic Structure

Indirect band gap
0.8310
eV
Direct band gap
0.8745
eV
DOS at Fermi level
-0.1127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9571_spg14

Decomposition

HgSe SeS7 HgS

Computed at

2023-07-14 19:11:54.436100

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: agm005778024).

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 agm005778024
data_agm005778024
_cell_length_a     6.05085
_cell_length_b     11.18770
_cell_length_c     9.15546
_cell_angle_alpha  87.49375
_cell_angle_beta   89.95389
_cell_angle_gamma  89.99159
_cell_volume       619.18717
_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 0.61203 0.25152 0.24718 1.00000
  Hg2 Hg 0.11211 0.24895 0.25228 1.00000
  Hg3 Hg 0.38797 0.74848 0.75282 1.00000
  Hg4 Hg 0.88789 0.75105 0.74772 1.00000
  Se1 Se 0.36352 0.08436 0.18423 1.00000
  Se2 Se 0.86320 0.41605 0.31532 1.00000
  Se3 Se 0.63648 0.91564 0.81577 1.00000
  Se4 Se 0.13680 0.58395 0.68468 1.00000
  S1 S 0.43765 0.28257 0.64489 1.00000
  S2 S 0.93745 0.21707 0.85499 1.00000
  S3 S 0.56235 0.71743 0.35511 1.00000
  S4 S 0.06255 0.78294 0.14501 1.00000
  S5 S 0.18765 0.16437 0.71417 1.00000
  S6 S 0.68751 0.33528 0.78572 1.00000
  S7 S 0.81235 0.83563 0.28583 1.00000
  S8 S 0.31249 0.66472 0.21428 1.00000
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