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Hf3(H4Ru)2

Alexandria ALEX

Alex-ID: agm006396646 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(H4Ru)2
Alex-ID
agm006396646
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.12
ų
Cell a
5.5341
Å
Cell b
5.5341
Å
Cell c
6.7658
Å
α angle
57.93
°
β angle
57.93
°
γ angle
43.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(H4Ru)2
Hf
3.00 · 23.1%
H
8.00 · 61.5%
Ru
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-78.7031
eV
Raw total energy
-78.7031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
4.5502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_344_spg12

Decomposition

HfH2 HfH3Ru

Computed at

2024-02-29 21:47:17.737421

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: agm006396646).

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 agm006396646
data_agm006396646
_cell_length_a     5.53410
_cell_length_b     5.53410
_cell_length_c     6.76577
_cell_angle_alpha  57.92899
_cell_angle_beta   57.92899
_cell_angle_gamma  43.03679
_cell_volume       116.11850
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.81720 0.81720 0.13576 1.00000
  Hf3 Hf 0.18280 0.18280 0.86424 1.00000
  H1 H 0.61593 0.61593 0.46846 1.00000
  H2 H 0.38407 0.38407 0.53154 1.00000
  H3 H 0.62183 0.11855 0.82733 1.00000
  H4 H 0.72675 0.72675 0.71084 1.00000
  H5 H 0.11855 0.62183 0.82733 1.00000
  H6 H 0.27325 0.27325 0.28916 1.00000
  H7 H 0.37817 0.88145 0.17267 1.00000
  H8 H 0.88145 0.37817 0.17267 1.00000
  Ru1 Ru 0.54171 0.54171 0.76721 1.00000
  Ru2 Ru 0.45829 0.45829 0.23279 1.00000
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