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VH3Ru

Alexandria ALEX

Alex-ID: agm002340239 · Space group: Cmcm (#63)

Basic Information

Formula
VH3Ru
Alex-ID
agm002340239
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
74.11
ų
Cell a
3.6028
Å
Cell b
4.2424
Å
Cell c
5.1741
Å
α angle
90.00
°
β angle
110.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH3Ru
Ru
2.00 · 20.0%
H
6.00 · 60.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.0302
eV/atom
Corrected total energy
-56.5297
eV
Raw total energy
-56.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
4.8600
Total magnetisation
1.6724
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

VH4Ru3 VH2 H2

Computed at

2019-02-12 22:48:50

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: agm002340239).

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 agm002340239
data_agm002340239
_cell_length_a     3.60281
_cell_length_b     4.24245
_cell_length_c     5.17413
_cell_angle_alpha  90.00000
_cell_angle_beta   110.42550
_cell_angle_gamma  90.00000
_cell_volume       74.11277
_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
  Ru1 Ru 0.58234 0.25000 0.16497 1.00000
  Ru2 Ru 0.41770 0.75000 0.83505 1.00000
  H1 H 0.70589 0.96798 0.41177 1.00000
  H2 H 0.29410 0.03200 0.58823 1.00000
  H3 H 0.29410 0.46800 0.58823 1.00000
  H4 H 0.70589 0.53202 0.41177 1.00000
  H5 H 0.08579 0.25000 0.17194 1.00000
  H6 H 0.91423 0.75000 0.82804 1.00000
  V1 V 0.87749 0.25000 0.75752 1.00000
  V2 V 0.12254 0.75000 0.24249 1.00000
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