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HgH6Ru

Alexandria ALEX

Alex-ID: agm006607724 · Space group: C2 (#5)

Basic Information

Formula
HgH6Ru
Alex-ID
agm006607724
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
86.53
ų
Cell a
3.2510
Å
Cell b
5.5363
Å
Cell c
5.7506
Å
α angle
118.04
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH6Ru
Hg
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-28.8367
eV
Raw total energy
-28.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5692
eV
DOS at Fermi level
1.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_31_spg12

Decomposition

H8Ru3 HgH4 Ru

Computed at

2025-06-26 18:22:34

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: agm006607724).

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 agm006607724
data_agm006607724
_cell_length_a     3.25102
_cell_length_b     5.53632
_cell_length_c     5.75058
_cell_angle_alpha  118.04248
_cell_angle_beta   106.43719
_cell_angle_gamma  89.99619
_cell_volume       86.53057
_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 0.97900 0.99996 0.99994 1.00000
  H1 H 0.76942 0.39993 0.65551 1.00000
  H2 H 0.46207 0.65718 0.99387 1.00000
  H3 H 0.26695 0.73712 0.34282 1.00000
  H4 H 0.92379 0.26280 0.65716 1.00000
  H5 H 0.46827 0.34282 0.00623 1.00000
  H6 H 0.11389 0.60019 0.34448 1.00000
  Ru1 Ru 0.01661 0.49999 0.99999 1.00000
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