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H6RhAu

Alexandria ALEX

Alex-ID: agm079762356 · Space group: C2 (#5)

Basic Information

Formula
H6RhAu
Alex-ID
agm079762356
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
63.58
ų
Cell a
4.6322
Å
Cell b
4.0855
Å
Cell c
4.0925
Å
α angle
67.49
°
β angle
67.60
°
γ angle
67.56
°

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
0.2265
eV/atom
Formation energy
0.1673
eV/atom
Corrected total energy
-28.7289
eV
Raw total energy
-28.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4359
eV
DOS at Fermi level
1.2593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_112_spg2

Decomposition

H8Rh3 Au H6Au

Computed at

2025-06-26 04:08:44

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: agm079762356).

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 agm079762356
data_agm079762356
_cell_length_a     4.63216
_cell_length_b     4.08554
_cell_length_c     4.09252
_cell_angle_alpha  67.48709
_cell_angle_beta   67.60230
_cell_angle_gamma  67.56187
_cell_volume       63.57980
_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 0.08125 0.46314 0.86210 1.00000
  H2 H 0.35519 0.06507 0.61708 1.00000
  H3 H 0.79383 0.13765 0.53736 1.00000
  H4 H 0.51996 0.38353 0.93404 1.00000
  H5 H 0.70140 0.71337 0.25252 1.00000
  H6 H 0.17370 0.74700 0.28632 1.00000
  Rh1 Rh 0.43750 0.45612 0.54391 1.00000
  Au1 Au 0.93717 0.03411 0.96667 1.00000
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