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V(H2Ru)4

Alexandria ALEX

Alex-ID: agm098078097 · Space group: P3m1 (#156)

Basic Information

Formula
V(H2Ru)4
Alex-ID
agm098078097
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
113.08
ų
Cell a
5.3121
Å
Cell b
5.3121
Å
Cell c
4.6281
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(H2Ru)4
V
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
0.0995
eV/atom
Corrected total energy
-70.8460
eV
Raw total energy
-70.8460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.1378
Total magnetisation
0.5468
μB

Additional Information

Prototype ID

AB4C8_82_spg12

Decomposition

H8Ru3 VH4Ru3 H2

Computed at

2025-04-29 18:36:37

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: agm098078097).

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 agm098078097
data_agm098078097
_cell_length_a     5.31214
_cell_length_b     5.31214
_cell_length_c     4.62812
_cell_angle_alpha  90.04433
_cell_angle_beta   89.95567
_cell_angle_gamma  120.01764
_cell_volume       113.08313
_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 0.00292 0.99708 0.30233 1.00000
  H1 H 0.40728 0.19871 0.29824 1.00000
  H2 H 0.80129 0.59272 0.29824 1.00000
  H3 H 0.33844 0.66156 0.26923 1.00000
  H4 H 0.80065 0.19935 0.29949 1.00000
  H5 H 0.20206 0.79794 0.77701 1.00000
  H6 H 0.67179 0.32821 0.81922 1.00000
  H7 H 0.20310 0.39575 0.77588 1.00000
  H8 H 0.60425 0.79690 0.77588 1.00000
  Ru1 Ru 0.00304 0.99696 0.75440 1.00000
  Ru2 Ru 0.50380 0.49620 0.03950 1.00000
  Ru3 Ru 0.00324 0.49747 0.04411 1.00000
  Ru4 Ru 0.50253 0.99676 0.04411 1.00000
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