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AlH6Ru

Alexandria ALEX

Alex-ID: agm079969428 · Space group: Cm (#8)

Basic Information

Formula
AlH6Ru
Alex-ID
agm079969428
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.91
ų
Cell a
3.7283
Å
Cell b
5.6211
Å
Cell c
4.5483
Å
α angle
68.23
°
β angle
65.80
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH6Ru
Al
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.1292
eV/atom
Corrected total energy
-33.4931
eV
Raw total energy
-33.4931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_235_spg2

Decomposition

AlH3Ru H2

Computed at

2025-06-26 15:27:00

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: agm079969428).

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 agm079969428
data_agm079969428
_cell_length_a     3.72833
_cell_length_b     5.62113
_cell_length_c     4.54825
_cell_angle_alpha  68.22824
_cell_angle_beta   65.80210
_cell_angle_gamma  70.62855
_cell_volume       78.90557
_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
  Al1 Al 0.05882 0.08932 0.04299 1.00000
  H1 H 0.46126 0.26442 0.06289 1.00000
  H2 H 0.29445 0.82675 0.83425 1.00000
  H3 H 0.34095 0.80245 0.36773 1.00000
  H4 H 0.82545 0.09333 0.50524 1.00000
  H5 H 0.73891 0.80235 0.36832 1.00000
  H6 H 0.15571 0.32149 0.61733 1.00000
  Ru1 Ru 0.37445 0.04988 0.45123 1.00000
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