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HgH8Rh4Pb

Alexandria ALEX

Alex-ID: agm006989753 · Space group: R3m (#160)

Basic Information

Formula
HgH8Rh4Pb
Alex-ID
agm006989753
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
138.25
ų
Cell a
6.0074
Å
Cell b
6.0074
Å
Cell c
6.0074
Å
α angle
55.77
°
β angle
55.77
°
γ angle
55.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH8Rh4Pb
Hg
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-58.9514
eV
Raw total energy
-58.9514
eV

Electronic Structure

Indirect band gap
0.1664
eV
Direct band gap
0.1664
eV
DOS at Fermi level
0.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

H2RhPb HRh3Pb H8Rh3 Hg

Computed at

2024-03-05 23:26:50.723693

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: agm006989753).

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 agm006989753
data_agm006989753
_cell_length_a     6.00742
_cell_length_b     6.00742
_cell_length_c     6.00742
_cell_angle_alpha  55.76597
_cell_angle_beta   55.76597
_cell_angle_gamma  55.76597
_cell_volume       138.24891
_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 0.00015 0.00015 0.00015 1.00000
  H1 H 0.71474 0.71474 0.18770 1.00000
  H2 H 0.71474 0.18770 0.71474 1.00000
  H3 H 0.18770 0.71474 0.71474 1.00000
  H4 H 0.79035 0.79035 0.79035 1.00000
  H5 H 0.31462 0.31462 0.71756 1.00000
  H6 H 0.31462 0.71756 0.31462 1.00000
  H7 H 0.71756 0.31462 0.31462 1.00000
  H8 H 0.23991 0.23991 0.23991 1.00000
  Rh1 Rh 0.36721 0.36721 0.36721 1.00000
  Rh2 Rh 0.00070 0.00070 0.48779 1.00000
  Rh3 Rh 0.00070 0.48779 0.00070 1.00000
  Rh4 Rh 0.48779 0.00070 0.00070 1.00000
  Pb1 Pb 0.64922 0.64922 0.64922 1.00000
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