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Hg(H2Rh)2

Alexandria ALEX

Alex-ID: agm007014150 · Space group: R3m (#160)

Basic Information

Formula
Hg(H2Rh)2
Alex-ID
agm007014150
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
132.95
ų
Cell a
5.9131
Å
Cell b
5.9131
Å
Cell c
5.9131
Å
α angle
56.09
°
β angle
56.09
°
γ angle
56.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(H2Rh)2
Hg
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-54.7008
eV
Raw total energy
-54.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1764
eV
DOS at Fermi level
5.0216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5474_spg160

Decomposition

H8Rh3 Hg Rh

Computed at

2024-03-05 11:46:25.110387

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: agm007014150).

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 agm007014150
data_agm007014150
_cell_length_a     5.91313
_cell_length_b     5.91313
_cell_length_c     5.91313
_cell_angle_alpha  56.08648
_cell_angle_beta   56.08648
_cell_angle_gamma  56.08648
_cell_volume       132.94667
_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 0.34801 0.34801 0.34801 1.00000
  Hg2 Hg 0.99949 0.99949 0.99949 1.00000
  H1 H 0.29722 0.78756 0.29722 1.00000
  H2 H 0.29722 0.29722 0.78756 1.00000
  H3 H 0.78756 0.29722 0.29722 1.00000
  H4 H 0.21257 0.21257 0.21257 1.00000
  H5 H 0.68903 0.28153 0.68903 1.00000
  H6 H 0.68903 0.68903 0.28153 1.00000
  H7 H 0.28153 0.68903 0.68903 1.00000
  H8 H 0.76245 0.76245 0.76245 1.00000
  Rh1 Rh 0.63573 0.63573 0.63573 1.00000
  Rh2 Rh 0.99744 0.50557 0.99744 1.00000
  Rh3 Rh 0.99744 0.99744 0.50557 1.00000
  Rh4 Rh 0.50557 0.99744 0.99744 1.00000
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