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Nb(VRu)3

Alexandria ALEX

Alex-ID: agm005990599 · Space group: Cmmm (#65)

Basic Information

Formula
Nb(VRu)3
Alex-ID
agm005990599
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.88
ų
Cell a
6.0383
Å
Cell b
6.0383
Å
Cell c
5.7595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(VRu)3
Nb
2.00 · 14.3%
V
6.00 · 42.9%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
-0.0725
eV/atom
Corrected total energy
-131.5212
eV
Raw total energy
-131.5212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
13.5995
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Nb5VRu6 Nb2VRu5 V2Ru

Computed at

2023-08-06 21:23:04.724106

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: agm005990599).

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 agm005990599
data_agm005990599
_cell_length_a     6.03833
_cell_length_b     6.03833
_cell_length_c     5.75947
_cell_angle_alpha  89.99952
_cell_angle_beta   89.99947
_cell_angle_gamma  91.91239
_cell_volume       209.88136
_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
  Nb1 Nb 0.32341 0.32341 0.00003 1.00000
  Nb2 Nb 0.67659 0.67659 0.99997 1.00000
  V1 V 0.23897 0.23897 0.49998 1.00000
  V2 V 0.33589 0.66411 0.50000 1.00000
  V3 V 0.66411 0.33589 0.50000 1.00000
  V4 V 0.22536 0.77464 0.00000 1.00000
  V5 V 0.77464 0.22536 1.00000 1.00000
  V6 V 0.76103 0.76103 0.50002 1.00000
  Ru1 Ru 0.00000 0.00000 0.74595 1.00000
  Ru2 Ru 0.50001 0.99995 0.25543 1.00000
  Ru3 Ru 0.99994 0.50001 0.25543 1.00000
  Ru4 Ru 0.49999 0.00005 0.74457 1.00000
  Ru5 Ru 0.00006 0.49999 0.74457 1.00000
  Ru6 Ru 1.00000 1.00000 0.25405 1.00000
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