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Al(HRu2)4

Alexandria ALEX

Alex-ID: agm097725822 · Space group: Pm (#6)

Basic Information

Formula
Al(HRu2)4
Alex-ID
agm097725822
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
137.55
ų
Cell a
2.8126
Å
Cell b
7.5597
Å
Cell c
7.4356
Å
α angle
60.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(HRu2)4
Al
1.00 · 7.7%
H
4.00 · 30.8%
Ru
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-89.9099
eV
Raw total energy
-89.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1386_spg8

Decomposition

H8Ru3 AlH3Ru Ru

Computed at

2025-06-15 13:56:29

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: agm097725822).

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 agm097725822
data_agm097725822
_cell_length_a     2.81261
_cell_length_b     7.55972
_cell_length_c     7.43564
_cell_angle_alpha  60.45822
_cell_angle_beta   90.00190
_cell_angle_gamma  90.00180
_cell_volume       137.54718
_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 0.69253 0.98271 0.03902 1.00000
  H1 H 0.19240 0.06901 0.78873 1.00000
  H2 H 0.19227 0.43772 0.07488 1.00000
  H3 H 0.19226 0.48893 0.46781 1.00000
  H4 H 0.69232 0.13711 0.35686 1.00000
  Ru1 Ru 0.69226 0.29446 0.06007 1.00000
  Ru2 Ru 0.69226 0.64099 0.35112 1.00000
  Ru3 Ru 0.69227 0.64756 0.70895 1.00000
  Ru4 Ru 0.69232 0.00904 0.66845 1.00000
  Ru5 Ru 0.19230 0.93769 0.39078 1.00000
  Ru6 Ru 0.19228 0.31932 0.36361 1.00000
  Ru7 Ru 0.19225 0.33047 0.73675 1.00000
  Ru8 Ru 0.19229 0.70499 0.99298 1.00000
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