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Mg(HgH4)2

Alexandria ALEX

Alex-ID: agm006458971 · Space group: Immm (#71)

Basic Information

Formula
Mg(HgH4)2
Alex-ID
agm006458971
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.31
ų
Cell a
5.9264
Å
Cell b
5.9264
Å
Cell c
5.9264
Å
α angle
135.37
°
β angle
113.29
°
γ angle
83.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(HgH4)2
Mg
1.00 · 9.1%
Hg
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.5211
eV/atom
Formation energy
0.3957
eV/atom
Corrected total energy
-23.8814
eV
Raw total energy
-23.8814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3631
eV
DOS at Fermi level
1.8560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

HgH4 Hg MgH2

Computed at

2024-08-08 00:28:13.080168

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: agm006458971).

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 agm006458971
data_agm006458971
_cell_length_a     5.92637
_cell_length_b     5.92637
_cell_length_c     5.92637
_cell_angle_alpha  135.37316
_cell_angle_beta   113.29497
_cell_angle_gamma  83.84826
_cell_volume       129.30728
_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 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.82202 0.82202 0.00000 1.00000
  Hg2 Hg 0.17798 0.17798 0.00000 1.00000
  H1 H 0.54442 0.33862 0.20580 1.00000
  H2 H 0.86719 0.66138 0.20580 1.00000
  H3 H 0.45669 0.95669 0.50000 1.00000
  H4 H 0.17414 0.00000 0.17414 1.00000
  H5 H 0.54331 0.04331 0.50000 1.00000
  H6 H 0.13281 0.33862 0.79420 1.00000
  H7 H 0.45558 0.66138 0.79420 1.00000
  H8 H 0.82586 0.00000 0.82586 1.00000
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