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Hg2H5Rh4

Alexandria ALEX

Alex-ID: agm007272147 · Space group: C2/m (#12)

Basic Information

Formula
Hg2H5Rh4
Alex-ID
agm007272147
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.17
ų
Cell a
5.0473
Å
Cell b
5.0473
Å
Cell c
5.9005
Å
α angle
67.35
°
β angle
67.35
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H5Rh4
Hg
2.00 · 18.2%
H
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-45.1601
eV
Raw total energy
-45.1601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_97_spg12

Decomposition

H8Rh3 Hg Rh

Computed at

2024-03-26 04:59:56.078649

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: agm007272147).

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 agm007272147
data_agm007272147
_cell_length_a     5.04734
_cell_length_b     5.04734
_cell_length_c     5.90054
_cell_angle_alpha  67.34662
_cell_angle_beta   67.34662
_cell_angle_gamma  59.59029
_cell_volume       116.17202
_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 0.18284 0.18284 0.69336 1.00000
  Hg2 Hg 0.81716 0.81716 0.30664 1.00000
  H1 H 0.58858 0.16219 0.95590 1.00000
  H2 H 0.41142 0.83781 0.04410 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.16219 0.58858 0.95590 1.00000
  H5 H 0.83781 0.41142 0.04410 1.00000
  Rh1 Rh 0.49592 0.49592 0.26731 1.00000
  Rh2 Rh 0.50408 0.50408 0.73269 1.00000
  Rh3 Rh 0.82393 0.82393 0.80443 1.00000
  Rh4 Rh 0.17607 0.17607 0.19557 1.00000
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