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V6Ru5

Alexandria ALEX

Alex-ID: agm007828389 · Space group: Immm (#71)

Basic Information

Formula
V6Ru5
Alex-ID
agm007828389
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.19
ų
Cell a
7.2920
Å
Cell b
7.2920
Å
Cell c
7.2920
Å
α angle
146.43
°
β angle
132.29
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ru5
V
6.00 · 54.5%
Ru
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-102.5258
eV
Raw total energy
-102.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.6936
Total magnetisation
1.9468
μB

Additional Information

Prototype ID

A5B6_26_spg12

Decomposition

V5Ru3 V3Ru5

Computed at

2024-10-23 00:25:08.404029

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: agm007828389).

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 agm007828389
data_agm007828389
_cell_length_a     7.29198
_cell_length_b     7.29198
_cell_length_c     7.29198
_cell_angle_alpha  146.43170
_cell_angle_beta   132.28609
_cell_angle_gamma  59.59825
_cell_volume       157.18838
_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 0.27857 0.00000 0.27857 1.00000
  V2 V 0.72143 0.00000 0.72143 1.00000
  V3 V 0.89396 0.65649 0.23747 1.00000
  V4 V 0.41902 0.65649 0.76253 1.00000
  V5 V 0.10604 0.34351 0.76253 1.00000
  V6 V 0.58098 0.34351 0.23747 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.83638 0.83638 0.00000 1.00000
  Ru3 Ru 0.16362 0.16362 0.00000 1.00000
  Ru4 Ru 0.67804 0.17804 0.50000 1.00000
  Ru5 Ru 0.32196 0.82196 0.50000 1.00000
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