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Hg4Se3

Alexandria ALEX

Alex-ID: agm005488036 · Space group: P-43m (#215)

Basic Information

Formula
Hg4Se3
Alex-ID
agm005488036
Elements
2
Sites
7
Space group
P-43m (#215)
Crystal system
cubic
Volume
251.46
ų
Cell a
6.3118
Å
Cell b
6.3118
Å
Cell c
6.3118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Se3
Hg
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2208
eV/atom
Formation energy
0.0668
eV/atom
Corrected total energy
-11.4480
eV
Raw total energy
-11.4480
eV

Electronic Structure

Indirect band gap
0.1942
eV
Direct band gap
0.4812
eV
DOS at Fermi level
0.7228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_130_spg215

Decomposition

HgSe Hg

Computed at

2023-03-18 01:56:41.342857

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: agm005488036).

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 agm005488036
data_agm005488036
_cell_length_a     6.31183
_cell_length_b     6.31183
_cell_length_c     6.31183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.45780
_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 0.25474 0.74526 0.25474 1.00000
  Hg2 Hg 0.74526 0.25474 0.25474 1.00000
  Hg3 Hg 0.74526 0.74526 0.74526 1.00000
  Hg4 Hg 0.25474 0.25474 0.74526 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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