Navigation

HEAS Data Platform · Materials Science Database

H6RhPbAu

Alexandria ALEX

Alex-ID: agm007666068 · Space group: P1 (#1)

Basic Information

Formula
H6RhPbAu
Alex-ID
agm007666068
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
108.73
ų
Cell a
4.8788
Å
Cell b
5.4695
Å
Cell c
4.7418
Å
α angle
106.92
°
β angle
66.75
°
γ angle
107.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6RhPbAu
H
6.00 · 66.7%
Rh
1.00 · 11.1%
Pb
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-33.6331
eV
Raw total energy
-33.6331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8059
eV
DOS at Fermi level
0.5603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_506_spg1

Decomposition

PbAu2 H8Rh3 H6Pb H6Au

Computed at

2024-02-10 17:06:25

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: agm007666068).

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 agm007666068
data_agm007666068
_cell_length_a     4.87882
_cell_length_b     5.46954
_cell_length_c     4.74184
_cell_angle_alpha  106.91782
_cell_angle_beta   66.74727
_cell_angle_gamma  107.46193
_cell_volume       108.72955
_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 0.42426 0.04466 0.17055 1.00000
  H2 H 0.13540 0.45181 0.82963 1.00000
  H3 H 0.67516 0.25232 0.54425 1.00000
  H4 H 0.40026 0.92002 0.76139 1.00000
  H5 H 0.99053 0.45149 0.97902 1.00000
  H6 H 0.41032 0.61802 0.21649 1.00000
  Rh1 Rh 0.53666 0.93377 0.39296 1.00000
  Pb1 Pb 0.88857 0.89869 0.73249 1.00000
  Au1 Au 0.53902 0.42926 0.37314 1.00000
Get direct link