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Hf2H2Ru5

Alexandria ALEX

Alex-ID: agm006397013 · Space group: Imma (#74)

Basic Information

Formula
Hf2H2Ru5
Alex-ID
agm006397013
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
245.71
ų
Cell a
8.7756
Å
Cell b
8.7756
Å
Cell c
8.7756
Å
α angle
142.74
°
β angle
142.81
°
γ angle
53.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H2Ru5
Hf
4.00 · 22.2%
H
4.00 · 22.2%
Ru
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-148.6678
eV
Raw total energy
-148.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
16.9093
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_630_spg9

Decomposition

HfH3Ru Ru HfRu

Computed at

2024-02-27 03:15:25

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: agm006397013).

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 agm006397013
data_agm006397013
_cell_length_a     8.77564
_cell_length_b     8.77564
_cell_length_c     8.77564
_cell_angle_alpha  142.73829
_cell_angle_beta   142.81458
_cell_angle_gamma  53.66097
_cell_volume       245.71458
_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 0.61176 0.12578 0.48598 1.00000
  Hf2 Hf 0.38824 0.87422 0.51402 1.00000
  Hf3 Hf 0.13980 0.62578 0.51402 1.00000
  Hf4 Hf 0.86020 0.37422 0.48598 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.76644 0.75000 0.01644 1.00000
  H4 H 0.23356 0.25000 0.98356 1.00000
  Ru1 Ru 0.24843 0.24843 0.50000 1.00000
  Ru2 Ru 0.75157 0.25157 0.00000 1.00000
  Ru3 Ru 0.24843 0.74843 0.00000 1.00000
  Ru4 Ru 0.75157 0.75157 0.50000 1.00000
  Ru5 Ru 0.63772 0.62802 0.00971 1.00000
  Ru6 Ru 0.36228 0.37198 0.99029 1.00000
  Ru7 Ru 0.11831 0.12802 0.99029 1.00000
  Ru8 Ru 0.88169 0.87198 0.00971 1.00000
  Ru9 Ru 0.00000 0.00000 0.50000 1.00000
  Ru10 Ru 0.00000 0.50000 0.00000 1.00000
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