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H6RhPb

Alexandria ALEX

Alex-ID: agm075999544 · Space group: P1 (#1)

Basic Information

Formula
H6RhPb
Alex-ID
agm075999544
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.10
ų
Cell a
7.7416
Å
Cell b
7.1140
Å
Cell c
7.0354
Å
α angle
28.49
°
β angle
40.78
°
γ angle
40.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6RhPb
H
6.00 · 75.0%
Rh
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.0272
eV/atom
Corrected total energy
-30.7156
eV
Raw total energy
-30.7156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_622_spg2

Decomposition

H2RhPb H8Rh3 H6Pb

Computed at

2025-06-27 09:49:44

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: agm075999544).

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 agm075999544
data_agm075999544
_cell_length_a     7.74165
_cell_length_b     7.11396
_cell_length_c     7.03538
_cell_angle_alpha  28.48542
_cell_angle_beta   40.77527
_cell_angle_gamma  40.59874
_cell_volume       115.10040
_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
  H1 H 0.08263 0.98802 0.01602 1.00000
  H2 H 0.42469 0.43583 0.44150 1.00000
  H3 H 0.94840 0.11693 0.96929 1.00000
  H4 H 0.60253 0.35180 0.34990 1.00000
  H5 H 0.47691 0.03125 0.05388 1.00000
  H6 H 0.63124 0.56076 0.60264 1.00000
  Rh1 Rh 0.56649 0.48374 0.50607 1.00000
  Pb1 Pb 0.01712 0.78167 0.81070 1.00000
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