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HfAl(H4Ru)2

Alexandria ALEX

Alex-ID: agm095347018 · Space group: C2 (#5)

Basic Information

Formula
HfAl(H4Ru)2
Alex-ID
agm095347018
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
97.08
ų
Cell a
4.1799
Å
Cell b
4.1799
Å
Cell c
6.1575
Å
α angle
91.65
°
β angle
88.35
°
γ angle
115.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl(H4Ru)2
Hf
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.1401
eV/atom
Corrected total energy
-59.8502
eV
Raw total energy
-59.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

AlH3Ru HfH3Ru H2

Computed at

2025-05-28 03:37:57

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: agm095347018).

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 agm095347018
data_agm095347018
_cell_length_a     4.17995
_cell_length_b     4.17995
_cell_length_c     6.15749
_cell_angle_alpha  91.64526
_cell_angle_beta   88.35474
_cell_angle_gamma  115.46202
_cell_volume       97.07786
_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
  Hf1 Hf 0.90402 0.90402 0.50000 1.00000
  Al1 Al 0.06063 0.06063 0.00000 1.00000
  H1 H 0.78775 0.64165 0.21357 1.00000
  H2 H 0.29144 0.18361 0.71077 1.00000
  H3 H 0.18361 0.29144 0.28923 1.00000
  H4 H 0.64165 0.78775 0.78643 1.00000
  H5 H 0.62379 0.11467 0.06873 1.00000
  H6 H 0.11467 0.62379 0.93127 1.00000
  H7 H 0.90408 0.39969 0.57777 1.00000
  H8 H 0.39969 0.90408 0.42223 1.00000
  Ru1 Ru 0.69725 0.41423 0.82144 1.00000
  Ru2 Ru 0.41423 0.69725 0.17856 1.00000
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