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V2H5Ru2

Alexandria ALEX

Alex-ID: agm007135294 · Space group: Imma (#74)

Basic Information

Formula
V2H5Ru2
Alex-ID
agm007135294
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
138.37
ų
Cell a
8.4262
Å
Cell b
8.4262
Å
Cell c
8.4262
Å
α angle
151.61
°
β angle
150.83
°
γ angle
41.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2H5Ru2
V
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.0732
eV/atom
Corrected total energy
-107.2919
eV
Raw total energy
-107.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
7.7106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

VH4Ru3 VH2 Ru

Computed at

2024-01-27 21:47:41.608056

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: agm007135294).

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 agm007135294
data_agm007135294
_cell_length_a     8.42624
_cell_length_b     8.42624
_cell_length_c     8.42624
_cell_angle_alpha  151.60749
_cell_angle_beta   150.82734
_cell_angle_gamma  41.16079
_cell_volume       138.36957
_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 0.59832 0.62840 0.96992 1.00000
  V2 V 0.40168 0.37160 0.03008 1.00000
  V3 V 0.15848 0.12840 0.03008 1.00000
  V4 V 0.84152 0.87160 0.96992 1.00000
  H1 H 0.18887 0.68887 0.00000 1.00000
  H2 H 0.81113 0.81113 0.50000 1.00000
  H3 H 0.18887 0.18887 0.50000 1.00000
  H4 H 0.81113 0.31113 0.00000 1.00000
  H5 H 0.59897 0.13521 0.46376 1.00000
  H6 H 0.40103 0.86479 0.53624 1.00000
  H7 H 0.17145 0.63521 0.53624 1.00000
  H8 H 0.82855 0.36479 0.46376 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.69015 0.25000 0.44015 1.00000
  Ru4 Ru 0.30985 0.75000 0.55985 1.00000
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