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H6RhAu

Alexandria ALEX

Alex-ID: agm079294602 · Space group: Pm (#6)

Basic Information

Formula
H6RhAu
Alex-ID
agm079294602
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
72.08
ų
Cell a
2.8913
Å
Cell b
5.7784
Å
Cell c
5.9327
Å
α angle
61.80
°
β angle
61.39
°
γ angle
60.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6RhAu
H
6.00 · 75.0%
Rh
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-29.5891
eV
Raw total energy
-29.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2667
eV
DOS at Fermi level
0.6485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_233_spg2

Decomposition

H8Rh3 Au H6Au

Computed at

2025-06-26 21:34:21

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: agm079294602).

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 agm079294602
data_agm079294602
_cell_length_a     2.89132
_cell_length_b     5.77835
_cell_length_c     5.93269
_cell_angle_alpha  61.80344
_cell_angle_beta   61.39065
_cell_angle_gamma  60.62492
_cell_volume       72.07768
_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 0.75097 0.82946 0.29646 1.00000
  H2 H 0.41308 0.74533 0.72627 1.00000
  H3 H 0.17471 0.21734 0.47388 1.00000
  H4 H 0.85256 0.19598 0.82665 1.00000
  H5 H 0.04413 0.67830 0.65550 1.00000
  H6 H 0.48175 0.54352 0.34424 1.00000
  Rh1 Rh 0.79388 0.53580 0.54650 1.00000
  Au1 Au 0.48891 0.25428 0.13051 1.00000
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