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Mg8HgH4

Alexandria ALEX

Alex-ID: agm098323911 · Space group: Cm (#8)

Basic Information

Formula
Mg8HgH4
Alex-ID
agm098323911
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
213.49
ų
Cell a
3.2647
Å
Cell b
8.7589
Å
Cell c
8.4594
Å
α angle
115.44
°
β angle
79.03
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8HgH4
Mg
8.00 · 61.5%
Hg
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.0413
eV/atom
Corrected total energy
-26.6136
eV
Raw total energy
-26.6136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1785
eV
DOS at Fermi level
3.8304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_787_spg8

Decomposition

Mg5Hg2 Mg MgH2

Computed at

2025-04-28 16:49:43

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: agm098323911).

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 agm098323911
data_agm098323911
_cell_length_a     3.26471
_cell_length_b     8.75886
_cell_length_c     8.45944
_cell_angle_alpha  115.43775
_cell_angle_beta   79.03124
_cell_angle_gamma  89.86166
_cell_volume       213.48867
_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 0.08512 0.69736 0.05316 1.00000
  Mg2 Mg 0.95040 0.34156 0.33424 1.00000
  Mg3 Mg 0.28181 0.36187 0.67352 1.00000
  Mg4 Mg 0.22572 0.03082 0.77121 1.00000
  Mg5 Mg 0.91219 0.02967 0.41098 1.00000
  Mg6 Mg 0.42356 0.69141 0.38083 1.00000
  Mg7 Mg 0.75228 0.69406 0.72507 1.00000
  Mg8 Mg 0.60905 0.35543 0.01612 1.00000
  Hg1 Hg 0.56861 0.02522 0.08917 1.00000
  H1 H 0.28692 0.78605 0.65687 1.00000
  H2 H 0.15062 0.43558 0.93350 1.00000
  H3 H 0.88616 0.59736 0.45824 1.00000
  H4 H 0.36757 0.95362 0.49708 1.00000
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