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V2Ni3Ru

Alexandria ALEX

Alex-ID: agm005661895 · Space group: Cmcm (#63)

Basic Information

Formula
V2Ni3Ru
Alex-ID
agm005661895
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
151.41
ų
Cell a
4.7760
Å
Cell b
5.1518
Å
Cell c
6.6006
Å
α angle
90.00
°
β angle
111.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ni3Ru
V
4.00 · 33.3%
Ni
6.00 · 50.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-89.6752
eV
Raw total energy
-89.6752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
14.9721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_679_spg63

Decomposition

V5Ru3 V3Ru5 VNi3

Computed at

2023-08-25 07:50:11.648758

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: agm005661895).

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 agm005661895
data_agm005661895
_cell_length_a     4.77597
_cell_length_b     5.15183
_cell_length_c     6.60058
_cell_angle_alpha  90.00000
_cell_angle_beta   111.20983
_cell_angle_gamma  90.00002
_cell_volume       151.40602
_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 0.85358 1.00000 0.70716 1.00000
  V2 V 0.14642 0.50000 0.29284 1.00000
  V3 V 0.14642 0.00000 0.29284 1.00000
  V4 V 0.85358 0.50000 0.70716 1.00000
  Ni1 Ni 0.66356 0.25000 0.36665 1.00000
  Ni2 Ni 0.33644 0.75000 0.63335 1.00000
  Ni3 Ni 0.29691 0.25000 0.63335 1.00000
  Ni4 Ni 0.70309 0.75000 0.36665 1.00000
  Ni5 Ni 0.24374 0.25000 1.00000 1.00000
  Ni6 Ni 0.75626 0.75000 0.00000 1.00000
  Ru1 Ru 0.72637 0.25000 0.00000 1.00000
  Ru2 Ru 0.27363 0.75000 1.00000 1.00000
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