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Al3H3Ru2

Alexandria ALEX

Alex-ID: agm006374651 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Al3H3Ru2
Alex-ID
agm006374651
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
86.76
ų
Cell a
4.0706
Å
Cell b
4.7871
Å
Cell c
4.9756
Å
α angle
92.70
°
β angle
114.70
°
γ angle
97.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3H3Ru2
Al
3.00 · 37.5%
H
3.00 · 37.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.2746
eV/atom
Corrected total energy
-41.7040
eV
Raw total energy
-41.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
1.8194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1680_spg2

Decomposition

Al2Ru AlH3Ru

Computed at

2024-02-24 08:04:22

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: agm006374651).

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 agm006374651
data_agm006374651
_cell_length_a     4.07059
_cell_length_b     4.78709
_cell_length_c     4.97565
_cell_angle_alpha  92.70264
_cell_angle_beta   114.70292
_cell_angle_gamma  97.55149
_cell_volume       86.75751
_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 0.33325 0.70406 0.08923 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.66675 0.29594 0.91077 1.00000
  H1 H 0.29140 0.00689 0.56902 1.00000
  H2 H 0.70860 0.99311 0.43098 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.36998 0.22377 0.29896 1.00000
  Ru2 Ru 0.63002 0.77623 0.70104 1.00000
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