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BaAl2H8Ru

Alexandria ALEX

Alex-ID: agm007201527 · Space group: P-1 (#2)

Basic Information

Formula
BaAl2H8Ru
Alex-ID
agm007201527
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.30
ų
Cell a
4.3304
Å
Cell b
4.5907
Å
Cell c
7.2109
Å
α angle
81.53
°
β angle
69.84
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl2H8Ru
Ba
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-47.3417
eV
Raw total energy
-47.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2478
eV
DOS at Fermi level
2.1927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

AlH9 Ba2H6Ru BaAlH5 Al2Ru

Computed at

2025-05-27 06:32:37

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: agm007201527).

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 agm007201527
data_agm007201527
_cell_length_a     4.33044
_cell_length_b     4.59066
_cell_length_c     7.21089
_cell_angle_alpha  81.52593
_cell_angle_beta   69.84048
_cell_angle_gamma  69.89968
_cell_volume       126.30304
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.65729 0.79281 0.84538 1.00000
  Al2 Al 0.34271 0.20719 0.15462 1.00000
  H1 H 0.81516 0.84351 0.59317 1.00000
  H2 H 0.26785 0.09985 0.78146 1.00000
  H3 H 0.18484 0.15649 0.40683 1.00000
  H4 H 0.08276 0.67594 0.88055 1.00000
  H5 H 0.91724 0.32406 0.11945 1.00000
  H6 H 0.71361 0.40753 0.82676 1.00000
  H7 H 0.28639 0.59247 0.17324 1.00000
  H8 H 0.73215 0.90015 0.21854 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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