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HgSe3

Alexandria ALEX

Alex-ID: agm005490839 · Space group: I4/mmm (#139)

Basic Information

Formula
HgSe3
Alex-ID
agm005490839
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.10
ų
Cell a
17.5385
Å
Cell b
17.5385
Å
Cell c
17.5385
Å
α angle
167.57
°
β angle
167.57
°
γ angle
17.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSe3
Hg
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
0.1666
eV/atom
Corrected total energy
-20.3325
eV
Raw total energy
-20.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1472
eV
DOS at Fermi level
4.3959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1066_spg139

Decomposition

HgSe Se

Computed at

2023-03-20 11:20:23.427113

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: agm005490839).

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 agm005490839
data_agm005490839
_cell_length_a     17.53845
_cell_length_b     17.53845
_cell_length_c     17.53845
_cell_angle_alpha  167.56569
_cell_angle_beta   167.56569
_cell_angle_gamma  17.61962
_cell_volume       250.09932
_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 0.63005 0.63005 0.00000 1.00000
  Hg2 Hg 0.36995 0.36995 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.87538 0.87538 0.00000 1.00000
  Se6 Se 0.12462 0.12462 0.00000 1.00000
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