Navigation

HEAS Data Platform · Materials Science Database

Mg4HgSe

Alexandria ALEX

Alex-ID: agm005456599 · Space group: F-43m (#216)

Basic Information

Formula
Mg4HgSe
Alex-ID
agm005456599
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
138.26
ų
Cell a
5.8042
Å
Cell b
5.8042
Å
Cell c
5.8042
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4HgSe
Mg
4.00 · 66.7%
Hg
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5254
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-10.1512
eV
Raw total energy
-10.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Mg5Hg2 Mg MgSe

Computed at

2023-03-21 11:30:06.633426

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: agm005456599).

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 agm005456599
data_agm005456599
_cell_length_a     5.80418
_cell_length_b     5.80418
_cell_length_c     5.80418
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       138.26348
_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
  Mg1 Mg 0.87429 0.37524 0.37524 1.00000
  Mg2 Mg 0.37524 0.37524 0.87429 1.00000
  Mg3 Mg 0.37524 0.87429 0.37524 1.00000
  Mg4 Mg 0.37524 0.37524 0.37524 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
Get direct link