Navigation

HEAS Data Platform · Materials Science Database

Mg4Hg2H

Alexandria ALEX

Alex-ID: agm096669396 · Space group: Pm (#6)

Basic Information

Formula
Mg4Hg2H
Alex-ID
agm096669396
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
135.37
ų
Cell a
3.4197
Å
Cell b
4.7669
Å
Cell c
8.3145
Å
α angle
92.82
°
β angle
89.96
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Hg2H
Mg
4.00 · 57.1%
Hg
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-10.9109
eV
Raw total energy
-10.9109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_391_spg139

Decomposition

Mg5Hg3 Mg2Hg MgH2

Computed at

2025-04-10 19:58:58

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: agm096669396).

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 agm096669396
data_agm096669396
_cell_length_a     3.41970
_cell_length_b     4.76687
_cell_length_c     8.31448
_cell_angle_alpha  92.82237
_cell_angle_beta   89.96198
_cell_angle_gamma  90.00909
_cell_volume       135.37207
_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 0.71008 0.54805 0.76827 1.00000
  Mg2 Mg 0.71425 0.02323 0.34806 1.00000
  Mg3 Mg 0.21120 0.03293 0.67269 1.00000
  Mg4 Mg 0.21622 0.52304 0.12540 1.00000
  Hg1 Hg 0.71573 0.07966 0.96548 1.00000
  Hg2 Hg 0.21521 0.51416 0.47123 1.00000
  H1 H 0.71731 0.77893 0.14887 1.00000
Get direct link