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V2H6IrRu

Alexandria ALEX

Alex-ID: agm007189243 · Space group: Cm (#8)

Basic Information

Formula
V2H6IrRu
Alex-ID
agm007189243
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.91
ų
Cell a
4.1702
Å
Cell b
4.1711
Å
Cell c
5.1052
Å
α angle
113.42
°
β angle
113.55
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2H6IrRu
V
2.00 · 20.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-56.5115
eV
Raw total energy
-56.5115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2467
Total magnetisation
1.6520
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

VH4Ru3 VH2 VIr3 H2

Computed at

2025-05-27 05:17:48

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: agm007189243).

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 agm007189243
data_agm007189243
_cell_length_a     4.17019
_cell_length_b     4.17113
_cell_length_c     5.10524
_cell_angle_alpha  113.41744
_cell_angle_beta   113.55166
_cell_angle_gamma  91.38801
_cell_volume       72.91058
_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 0.22226 0.72048 0.45407 1.00000
  V2 V 0.73258 0.23148 0.45409 1.00000
  H1 H 0.61583 0.11871 0.73532 1.00000
  H2 H 0.20262 0.30381 0.50723 1.00000
  H3 H 0.34735 0.84495 0.19296 1.00000
  H4 H 0.83910 0.84094 0.17606 1.00000
  H5 H 0.79710 0.69226 0.48997 1.00000
  H6 H 0.33493 0.33659 0.17583 1.00000
  Ir1 Ir 0.96532 0.93855 0.90415 1.00000
  Ru1 Ru 0.44394 0.46828 0.91239 1.00000
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