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HgH8IrRh4

Alexandria ALEX

Alex-ID: agm006909856 · Space group: Cm (#8)

Basic Information

Formula
HgH8IrRh4
Alex-ID
agm006909856
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.30
ų
Cell a
5.6633
Å
Cell b
5.6773
Å
Cell c
5.6849
Å
α angle
73.66
°
β angle
60.18
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH8IrRh4
Hg
1.00 · 7.1%
H
8.00 · 57.1%
Ir
1.00 · 7.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
0.0447
eV/atom
Corrected total energy
-63.9203
eV
Raw total energy
-63.9203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_338_spg1

Decomposition

Ir4Rh3 Ir3Rh4 H8Rh3 Hg

Computed at

2024-03-05 23:55:25.415518

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: agm006909856).

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 agm006909856
data_agm006909856
_cell_length_a     5.66334
_cell_length_b     5.67725
_cell_length_c     5.68491
_cell_angle_alpha  73.65589
_cell_angle_beta   60.17739
_cell_angle_gamma  60.07429
_cell_volume       137.29901
_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 0.94974 0.49719 0.60284 1.00000
  H1 H 0.98497 0.79169 0.23861 1.00000
  H2 H 0.92749 0.88941 0.83813 1.00000
  H3 H 0.34466 0.88934 0.83862 1.00000
  H4 H 0.35304 0.38590 0.90793 1.00000
  H5 H 0.27834 0.99988 0.44360 1.00000
  H6 H 0.00682 0.21277 0.23416 1.00000
  H7 H 0.54636 0.21263 0.23432 1.00000
  H8 H 0.52977 0.68832 0.25260 1.00000
  Ir1 Ir 0.94983 0.07270 0.02748 1.00000
  Rh1 Rh 0.42830 0.05263 0.09078 1.00000
  Rh2 Rh 0.34849 0.69475 0.60786 1.00000
  Rh3 Rh 0.42244 0.55637 0.09159 1.00000
  Rh4 Rh 0.92973 0.55644 0.09149 1.00000
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