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AlH7Ru2

Alexandria ALEX

Alex-ID: agm006196004 · Space group: Pm (#6)

Basic Information

Formula
AlH7Ru2
Alex-ID
agm006196004
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
72.38
ų
Cell a
3.0159
Å
Cell b
4.9220
Å
Cell c
4.9055
Å
α angle
83.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH7Ru2
Al
1.00 · 10.0%
H
7.00 · 70.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-45.0286
eV
Raw total energy
-45.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
1.4859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_784_spg8

Decomposition

H8Ru3 AlH3Ru H2

Computed at

2024-02-21 19:40:58

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: agm006196004).

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 agm006196004
data_agm006196004
_cell_length_a     3.01591
_cell_length_b     4.92199
_cell_length_c     4.90547
_cell_angle_alpha  83.67596
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       72.37506
_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 0.50000 0.43891 0.17077 1.00000
  H1 H 0.00000 0.79350 0.45087 1.00000
  H2 H 0.50000 0.98725 0.40589 1.00000
  H3 H 0.00000 0.04807 0.83296 1.00000
  H4 H 0.00000 0.17567 0.14721 1.00000
  H5 H 0.00000 0.53794 0.84435 1.00000
  H6 H 0.50000 0.27518 0.73475 1.00000
  H7 H 0.50000 0.78332 0.95804 1.00000
  Ru1 Ru 0.50000 0.62396 0.67167 1.00000
  Ru2 Ru 0.00000 0.14754 0.50356 1.00000
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