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Hg5(HSe2)2

Alexandria ALEX

Alex-ID: agm005668007 · Space group: C2/m (#12)

Basic Information

Formula
Hg5(HSe2)2
Alex-ID
agm005668007
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.41
ų
Cell a
7.4033
Å
Cell b
7.4033
Å
Cell c
7.7640
Å
α angle
114.12
°
β angle
96.14
°
γ angle
117.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5(HSe2)2
Hg
5.00 · 45.5%
H
2.00 · 18.2%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.0671
eV/atom
Corrected total energy
-22.9844
eV
Raw total energy
-22.9844
eV

Electronic Structure

Indirect band gap
0.9622
eV
Direct band gap
1.2455
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_879_spg12

Decomposition

HgH4 Hg HgSe

Computed at

2023-06-24 07:11:27.932500

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: agm005668007).

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 agm005668007
data_agm005668007
_cell_length_a     7.40334
_cell_length_b     7.40334
_cell_length_c     7.76398
_cell_angle_alpha  114.12142
_cell_angle_beta   96.14067
_cell_angle_gamma  117.33806
_cell_volume       321.41438
_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 0.38927 0.25068 0.12804 1.00000
  Hg2 Hg 0.61073 0.74932 0.87196 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.87735 0.73876 0.12804 1.00000
  Hg5 Hg 0.12265 0.26124 0.87196 1.00000
  H1 H 0.11026 0.51646 0.62672 1.00000
  H2 H 0.88974 0.48354 0.37328 1.00000
  Se1 Se 0.20211 0.36868 0.57078 1.00000
  Se2 Se 0.79789 0.63132 0.42922 1.00000
  Se3 Se 0.29587 0.84852 0.14439 1.00000
  Se4 Se 0.70413 0.15148 0.85561 1.00000
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