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HgH6Rh

Alexandria ALEX

Alex-ID: agm076204828 · Space group: P1 (#1)

Basic Information

Formula
HgH6Rh
Alex-ID
agm076204828
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.13
ų
Cell a
5.2720
Å
Cell b
3.8893
Å
Cell c
5.6860
Å
α angle
69.96
°
β angle
72.20
°
γ angle
69.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH6Rh
Hg
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-26.7599
eV
Raw total energy
-26.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2220_spg44

Decomposition

H8Rh3 Hg HgH4

Computed at

2025-06-26 22:45:12

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: agm076204828).

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 agm076204828
data_agm076204828
_cell_length_a     5.27198
_cell_length_b     3.88925
_cell_length_c     5.68597
_cell_angle_alpha  69.96241
_cell_angle_beta   72.20248
_cell_angle_gamma  69.21568
_cell_volume       100.12677
_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 0.34406 0.20515 0.76199 1.00000
  H1 H 0.78043 0.82498 0.04198 1.00000
  H2 H 0.69680 0.65382 0.75440 1.00000
  H3 H 0.09106 0.97788 0.41439 1.00000
  H4 H 0.83501 0.37608 0.75714 1.00000
  H5 H 0.18032 0.71989 0.87356 1.00000
  H6 H 0.92296 0.08316 0.40322 1.00000
  Rh1 Rh 0.89936 0.90905 0.74333 1.00000
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