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Hg2H7Rh

Alexandria ALEX

Alex-ID: agm006206293 · Space group: P1 (#1)

Basic Information

Formula
Hg2H7Rh
Alex-ID
agm006206293
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.59
ų
Cell a
5.4756
Å
Cell b
5.5420
Å
Cell c
6.9080
Å
α angle
122.56
°
β angle
56.28
°
γ angle
123.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H7Rh
H
7.00 · 70.0%
Hg
2.00 · 20.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
0.0751
eV/atom
Corrected total energy
-30.0003
eV
Raw total energy
-30.0003
eV

Electronic Structure

Indirect band gap
2.5885
eV
Direct band gap
2.9709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

H8Rh3 Hg HgH4

Computed at

2024-02-01 12:31:22

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: agm006206293).

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 agm006206293
data_agm006206293
_cell_length_a     5.47562
_cell_length_b     5.54204
_cell_length_c     6.90796
_cell_angle_alpha  122.55731
_cell_angle_beta   56.28490
_cell_angle_gamma  123.88469
_cell_volume       136.58849
_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
  H1 H 0.04224 0.60188 0.27863 1.00000
  H2 H 0.88022 0.08156 0.77476 1.00000
  H3 H 0.26456 0.45141 0.77291 1.00000
  H4 H 0.15091 0.15692 0.03909 1.00000
  H5 H 0.57163 0.78294 0.45044 1.00000
  H6 H 0.68987 0.28823 0.27656 1.00000
  H7 H 0.83357 0.50792 0.01885 1.00000
  Hg1 Hg 0.36328 0.97578 0.71458 1.00000
  Hg2 Hg 0.43959 0.88004 0.13845 1.00000
  Rh1 Rh 0.99653 0.33070 0.00388 1.00000
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