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H4Ru4Au

Alexandria ALEX

Alex-ID: agm006512409 · Space group: C2/m (#12)

Basic Information

Formula
H4Ru4Au
Alex-ID
agm006512409
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.33
ų
Cell a
6.2284
Å
Cell b
6.2284
Å
Cell c
8.5047
Å
α angle
39.86
°
β angle
39.86
°
γ angle
26.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Ru4Au
H
4.00 · 44.4%
Ru
4.00 · 44.4%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2736
eV/atom
Formation energy
0.2589
eV/atom
Corrected total energy
-51.0096
eV
Raw total energy
-51.0096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4767
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C4_12_spg12

Decomposition

Au Ru H6Au

Computed at

2024-03-03 22:44:12.064056

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: agm006512409).

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 agm006512409
data_agm006512409
_cell_length_a     6.22839
_cell_length_b     6.22839
_cell_length_c     8.50472
_cell_angle_alpha  39.86077
_cell_angle_beta   39.86077
_cell_angle_gamma  26.43472
_cell_volume       90.33416
_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 0.67386 0.67386 0.50386 1.00000
  H2 H 0.32614 0.32614 0.49614 1.00000
  H3 H 0.79688 0.79688 0.88444 1.00000
  H4 H 0.20312 0.20312 0.11556 1.00000
  Ru1 Ru 0.83249 0.83249 0.63858 1.00000
  Ru2 Ru 0.16751 0.16751 0.36142 1.00000
  Ru3 Ru 0.56380 0.56380 0.21037 1.00000
  Ru4 Ru 0.43620 0.43620 0.78963 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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