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Hf2H6Ru

Alexandria ALEX

Alex-ID: agm007295852 · Space group: P2_1/c (#14)

Basic Information

Formula
Hf2H6Ru
Alex-ID
agm007295852
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
150.87
ų
Cell a
4.8399
Å
Cell b
4.6976
Å
Cell c
7.6375
Å
α angle
90.00
°
β angle
119.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H6Ru
Hf
4.00 · 22.2%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-102.7138
eV
Raw total energy
-102.7138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1006
eV
DOS at Fermi level
6.6415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_394_spg128

Decomposition

Hf4H15 HfH2 HfH3Ru

Computed at

2025-05-27 04:48:29

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: agm007295852).

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 agm007295852
data_agm007295852
_cell_length_a     4.83986
_cell_length_b     4.69759
_cell_length_c     7.63748
_cell_angle_alpha  90.00000
_cell_angle_beta   119.67165
_cell_angle_gamma  90.00000
_cell_volume       150.87459
_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 0.21995 0.49700 0.25252 1.00000
  Hf2 Hf 0.78005 0.99700 0.24748 1.00000
  Hf3 Hf 0.21995 0.00300 0.75252 1.00000
  Hf4 Hf 0.78005 0.50300 0.74748 1.00000
  H1 H 0.78584 0.97734 0.75977 1.00000
  H2 H 0.18268 0.77987 0.48234 1.00000
  H3 H 0.67703 0.80026 0.96385 1.00000
  H4 H 0.32297 0.30026 0.53615 1.00000
  H5 H 0.81732 0.27987 0.01766 1.00000
  H6 H 0.21416 0.47734 0.74023 1.00000
  H7 H 0.21416 0.02266 0.24023 1.00000
  H8 H 0.81732 0.22013 0.51766 1.00000
  H9 H 0.32297 0.19974 0.03615 1.00000
  H10 H 0.67703 0.69974 0.46385 1.00000
  H11 H 0.18268 0.72013 0.98234 1.00000
  H12 H 0.78584 0.52266 0.25977 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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