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Hg2Se

Alexandria ALEX

Alex-ID: agm005481858 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hg2Se
Alex-ID
agm005481858
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
179.98
ų
Cell a
4.1712
Å
Cell b
4.1712
Å
Cell c
11.9441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Se
Hg
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-8.3725
eV
Raw total energy
-8.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1847
eV
DOS at Fermi level
1.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2140_spg194

Decomposition

HgSe Hg

Computed at

2023-03-21 21:48:21.244943

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: agm005481858).

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 agm005481858
data_agm005481858
_cell_length_a     4.17123
_cell_length_b     4.17123
_cell_length_c     11.94414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.97574
_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 0.00000 0.00000 0.88723 1.00000
  Hg2 Hg 0.00000 0.00000 0.38723 1.00000
  Hg3 Hg 0.00000 0.00000 0.11277 1.00000
  Hg4 Hg 0.00000 0.00000 0.61277 1.00000
  Se1 Se 0.66667 0.33333 0.75000 1.00000
  Se2 Se 0.33333 0.66667 0.25000 1.00000
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