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HgSe5

Alexandria ALEX

Alex-ID: agm005467093 · Space group: P4/mmm (#123)

Basic Information

Formula
HgSe5
Alex-ID
agm005467093
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.87
ų
Cell a
3.7307
Å
Cell b
3.7307
Å
Cell c
14.0016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSe5
Hg
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
0.2576
eV/atom
Corrected total energy
-16.2685
eV
Raw total energy
-16.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.3987
Total magnetisation
0.1520
μB

Additional Information

Prototype ID

AB5_256_spg123

Decomposition

HgSe Se

Computed at

2023-03-21 21:34:46.590884

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: agm005467093).

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 agm005467093
data_agm005467093
_cell_length_a     3.73065
_cell_length_b     3.73065
_cell_length_c     14.00158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.87088
_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 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.68410 1.00000
  Se2 Se 0.00000 0.00000 0.31590 1.00000
  Se3 Se 0.50000 0.50000 0.71808 1.00000
  Se4 Se 0.50000 0.50000 0.28192 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
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