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Hg3Se

Alexandria ALEX

Alex-ID: agm005496672 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg3Se
Alex-ID
agm005496672
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.63
ų
Cell a
13.3707
Å
Cell b
13.3707
Å
Cell c
13.3707
Å
α angle
162.35
°
β angle
162.35
°
γ angle
25.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Se
Hg
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
0.0887
eV/atom
Corrected total energy
-8.4374
eV
Raw total energy
-8.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
1.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1066_spg139

Decomposition

HgSe Hg

Computed at

2023-03-19 04:09:52.224674

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: agm005496672).

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 agm005496672
data_agm005496672
_cell_length_a     13.37073
_cell_length_b     13.37073
_cell_length_c     13.37073
_cell_angle_alpha  162.35226
_cell_angle_beta   162.35226
_cell_angle_gamma  25.05836
_cell_volume       219.63136
_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 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.75000 0.25000 0.50000 1.00000
  Hg4 Hg 0.25000 0.75000 0.50000 1.00000
  Hg5 Hg 0.87474 0.87474 0.00000 1.00000
  Hg6 Hg 0.12526 0.12526 0.00000 1.00000
  Se1 Se 0.62523 0.62523 0.00000 1.00000
  Se2 Se 0.37477 0.37477 0.00000 1.00000
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