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HgH6Rh5

Alexandria ALEX

Alex-ID: agm006554476 · Space group: P-1 (#2)

Basic Information

Formula
HgH6Rh5
Alex-ID
agm006554476
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.19
ų
Cell a
4.8278
Å
Cell b
4.8211
Å
Cell c
5.6904
Å
α angle
88.27
°
β angle
87.96
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH6Rh5
Hg
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
0.0688
eV/atom
Corrected total energy
-55.7306
eV
Raw total energy
-55.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3645
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C6_234_spg2

Decomposition

H8Rh3 Hg Rh

Computed at

2024-02-28 18:12:11.503603

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: agm006554476).

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 agm006554476
data_agm006554476
_cell_length_a     4.82778
_cell_length_b     4.82110
_cell_length_c     5.69036
_cell_angle_alpha  88.26604
_cell_angle_beta   87.96107
_cell_angle_gamma  119.35634
_cell_volume       115.19074
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40903 0.81184 0.35442 1.00000
  H2 H 0.24650 0.63398 0.75952 1.00000
  H3 H 0.04711 0.16946 0.58208 1.00000
  H4 H 0.95289 0.83054 0.41792 1.00000
  H5 H 0.75350 0.36602 0.24048 1.00000
  H6 H 0.59097 0.18816 0.64558 1.00000
  Rh1 Rh 0.64457 0.81990 0.60479 1.00000
  Rh2 Rh 0.33184 0.65492 0.06263 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Rh4 Rh 0.66816 0.34508 0.93737 1.00000
  Rh5 Rh 0.35543 0.18010 0.39521 1.00000
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