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Nb5V

Alexandria ALEX

Alex-ID: agm008199729 · Space group: C2/m (#12)

Basic Information

Formula
Nb5V
Alex-ID
agm008199729
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.48
ų
Cell a
5.4871
Å
Cell b
5.4871
Å
Cell c
5.6672
Å
α angle
56.86
°
β angle
123.14
°
γ angle
129.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5V
Nb
5.00 · 83.3%
V
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-59.3131
eV
Raw total energy
-59.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
10.3555
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Nb17V NbV2

Computed at

2025-04-16 18:28:51

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: agm008199729).

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 agm008199729
data_agm008199729
_cell_length_a     5.48712
_cell_length_b     5.48712
_cell_length_c     5.66724
_cell_angle_alpha  56.85778
_cell_angle_beta   123.14222
_cell_angle_gamma  129.02334
_cell_volume       105.48213
_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 0.16337 0.83663 0.49743 1.00000
  Nb2 Nb 0.83663 0.16337 0.50257 1.00000
  Nb3 Nb 0.82960 0.17040 0.99757 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Nb5 Nb 0.17040 0.82960 0.00243 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
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