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Nb5VRu2

Alexandria ALEX

Alex-ID: agm005834412 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb5VRu2
Alex-ID
agm005834412
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.94
ų
Cell a
5.5548
Å
Cell b
5.5548
Å
Cell c
5.5548
Å
α angle
109.40
°
β angle
109.40
°
γ angle
109.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5VRu2
Nb
5.00 · 62.5%
V
1.00 · 12.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2196
eV/atom
Corrected total energy
-79.7759
eV
Raw total energy
-79.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
2.9951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_649_spg139

Decomposition

V3Ru Nb3Ru

Computed at

2023-09-05 15:14:11

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: agm005834412).

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 agm005834412
data_agm005834412
_cell_length_a     5.55481
_cell_length_b     5.55481
_cell_length_c     5.55480
_cell_angle_alpha  109.40176
_cell_angle_beta   109.40178
_cell_angle_gamma  109.61030
_cell_volume       131.94211
_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 0.27787 0.27786 0.50000 1.00000
  Nb2 Nb 0.27787 0.77789 0.00001 1.00000
  Nb3 Nb 0.77785 0.27786 0.99999 1.00000
  Nb4 Nb 0.77787 0.77788 0.50000 1.00000
  Nb5 Nb 0.27788 0.27787 0.00000 1.00000
  V1 V 0.77794 0.77791 1.00000 1.00000
  Ru1 Ru 0.27784 0.77785 0.50001 1.00000
  Ru2 Ru 0.77788 0.27789 0.49999 1.00000
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