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Hg8Se

Alexandria ALEX

Alex-ID: agm005503288 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg8Se
Alex-ID
agm005503288
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.15
ų
Cell a
8.0444
Å
Cell b
8.0444
Å
Cell c
8.0444
Å
α angle
93.36
°
β angle
93.36
°
γ angle
152.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg8Se
Hg
8.00 · 88.9%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.1187
eV/atom
Corrected total energy
-5.3098
eV
Raw total energy
-5.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

HgSe Hg

Computed at

2023-03-19 15:20:11.375108

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: agm005503288).

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 agm005503288
data_agm005503288
_cell_length_a     8.04437
_cell_length_b     8.04437
_cell_length_c     8.04437
_cell_angle_alpha  93.35594
_cell_angle_beta   93.35594
_cell_angle_gamma  151.99696
_cell_volume       237.15382
_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 0.66100 0.33900 0.00000 1.00000
  Hg2 Hg 0.33900 0.66100 0.00000 1.00000
  Hg3 Hg 0.00000 0.66811 0.66811 1.00000
  Hg4 Hg 0.33900 0.33900 0.67799 1.00000
  Hg5 Hg 0.66811 0.00000 0.66811 1.00000
  Hg6 Hg 0.66100 0.66100 0.32201 1.00000
  Hg7 Hg 0.00000 0.33189 0.33189 1.00000
  Hg8 Hg 0.33189 0.00000 0.33189 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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