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VH5Ru

Alexandria ALEX

Alex-ID: agm093544728 · Space group: Pm (#6)

Basic Information

Formula
VH5Ru
Alex-ID
agm093544728
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
45.95
ų
Cell a
4.3921
Å
Cell b
3.0895
Å
Cell c
4.9973
Å
α angle
89.98
°
β angle
102.39
°
γ angle
45.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH5Ru
V
1.00 · 14.3%
H
5.00 · 71.4%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-34.5730
eV
Raw total energy
-34.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1041
eV
DOS at Fermi level
2.4822
Total magnetisation
0.0145
μB

Additional Information

Prototype ID

ABC5_125_spg1

Decomposition

VH4Ru3 VH2 H2

Computed at

2025-05-28 01:56:30

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: agm093544728).

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 agm093544728
data_agm093544728
_cell_length_a     4.39206
_cell_length_b     3.08953
_cell_length_c     4.99725
_cell_angle_alpha  89.97752
_cell_angle_beta   102.38758
_cell_angle_gamma  45.30118
_cell_volume       45.94677
_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
  V1 V 0.20524 0.72355 0.36341 1.00000
  H1 H 0.09717 0.33177 0.16988 1.00000
  H2 H 0.62417 0.30331 0.19530 1.00000
  H3 H 0.04140 0.88733 0.98557 1.00000
  H4 H 0.81102 0.11778 0.58540 1.00000
  H5 H 0.32166 0.10707 0.60223 1.00000
  Ru1 Ru 0.89933 0.52919 0.76164 1.00000
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