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Hg3(H2Se)2

Alexandria ALEX

Alex-ID: agm005652159 · Space group: C2/c (#15)

Basic Information

Formula
Hg3(H2Se)2
Alex-ID
agm005652159
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
490.93
ų
Cell a
13.7586
Å
Cell b
7.5239
Å
Cell c
7.5239
Å
α angle
61.45
°
β angle
53.22
°
γ angle
53.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(H2Se)2
Hg
6.00 · 33.3%
H
8.00 · 44.4%
Se
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-42.0410
eV
Raw total energy
-42.0410
eV

Electronic Structure

Indirect band gap
1.9862
eV
Direct band gap
2.2399
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1027_spg15

Decomposition

HgH4 HgSe

Computed at

2023-06-30 20:43:18.379438

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: agm005652159).

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 agm005652159
data_agm005652159
_cell_length_a     13.75864
_cell_length_b     7.52394
_cell_length_c     7.52394
_cell_angle_alpha  61.45041
_cell_angle_beta   53.22165
_cell_angle_gamma  53.22167
_cell_volume       490.93495
_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 0.00089 0.00410 0.23162 1.00000
  Hg2 Hg 0.49911 0.76838 0.99590 1.00000
  Hg3 Hg 0.99911 0.99590 0.76838 1.00000
  Hg4 Hg 0.50089 0.23162 0.00410 1.00000
  Hg5 Hg 0.25000 0.60376 0.39624 1.00000
  Hg6 Hg 0.75000 0.39624 0.60376 1.00000
  H1 H 0.50374 0.75660 0.51029 1.00000
  H2 H 0.99626 0.48971 0.24340 1.00000
  H3 H 0.49626 0.24340 0.48971 1.00000
  H4 H 0.00374 0.51029 0.75660 1.00000
  H5 H 0.15879 0.22333 0.32145 1.00000
  H6 H 0.34121 0.67855 0.77667 1.00000
  H7 H 0.84122 0.77667 0.67855 1.00000
  H8 H 0.65879 0.32145 0.22333 1.00000
  Se1 Se 0.64642 0.11720 0.39484 1.00000
  Se2 Se 0.85358 0.60516 0.88280 1.00000
  Se3 Se 0.35358 0.88280 0.60516 1.00000
  Se4 Se 0.14642 0.39484 0.11720 1.00000
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