Navigation

HEAS Data Platform · Materials Science Database

Al2H4Ru

Alexandria ALEX

Alex-ID: agm007296087 · Space group: Cmcm (#63)

Basic Information

Formula
Al2H4Ru
Alex-ID
agm007296087
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.59
ų
Cell a
4.6215
Å
Cell b
5.3486
Å
Cell c
5.3604
Å
α angle
83.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H4Ru
Al
4.00 · 28.6%
H
8.00 · 57.1%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-61.9306
eV
Raw total energy
-61.9306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
1.1692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1059_spg11

Decomposition

Al2Ru H2

Computed at

2024-03-05 10:27:05.013920

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: agm007296087).

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 agm007296087
data_agm007296087
_cell_length_a     4.62151
_cell_length_b     5.34857
_cell_length_c     5.36040
_cell_angle_alpha  83.29584
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.59492
_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 0.25000 0.02146 0.15982 1.00000
  Al2 Al 0.75000 0.97854 0.84018 1.00000
  Al3 Al 0.75000 0.33965 0.47929 1.00000
  Al4 Al 0.25000 0.66035 0.52071 1.00000
  H1 H 0.03780 0.37349 0.87126 1.00000
  H2 H 0.25000 0.87704 0.76265 1.00000
  H3 H 0.75000 0.12296 0.23735 1.00000
  H4 H 0.46220 0.37349 0.87126 1.00000
  H5 H 0.75000 0.73717 0.62229 1.00000
  H6 H 0.53780 0.62651 0.12874 1.00000
  H7 H 0.96220 0.62651 0.12874 1.00000
  H8 H 0.25000 0.26283 0.37771 1.00000
  Ru1 Ru 0.25000 0.20857 0.70865 1.00000
  Ru2 Ru 0.75000 0.79143 0.29135 1.00000
Get direct link