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HgSe2

Alexandria ALEX

Alex-ID: agm005458457 · Space group: C2/m (#12)

Basic Information

Formula
HgSe2
Alex-ID
agm005458457
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.59
ų
Cell a
4.4234
Å
Cell b
4.4234
Å
Cell c
9.9103
Å
α angle
88.90
°
β angle
88.90
°
γ angle
53.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSe2
Hg
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-14.3820
eV
Raw total energy
-14.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
2.0631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_374_spg12

Decomposition

HgSe Se

Computed at

2023-03-21 21:15:13.834408

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: agm005458457).

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 agm005458457
data_agm005458457
_cell_length_a     4.42338
_cell_length_b     4.42338
_cell_length_c     9.91034
_cell_angle_alpha  88.90424
_cell_angle_beta   88.90424
_cell_angle_gamma  53.37561
_cell_volume       155.58814
_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 0.47665 0.47665 0.76677 1.00000
  Hg2 Hg 0.52335 0.52335 0.23323 1.00000
  Se1 Se 0.20280 0.20280 0.09732 1.00000
  Se2 Se 0.79720 0.79720 0.90268 1.00000
  Se3 Se 0.09527 0.09527 0.58935 1.00000
  Se4 Se 0.90473 0.90473 0.41065 1.00000
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