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NbV3Re

Alexandria ALEX

Alex-ID: agm003720163 · Space group: C2/c (#15)

Basic Information

Formula
NbV3Re
Alex-ID
agm003720163
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
301.89
ų
Cell a
5.1309
Å
Cell b
7.8305
Å
Cell c
7.8305
Å
α angle
77.54
°
β angle
81.70
°
γ angle
81.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV3Re
Nb
4.00 · 20.0%
V
12.00 · 60.0%
Re
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3288
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-197.7698
eV
Raw total energy
-197.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
21.6645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5306_spg15

Decomposition

V3Re Nb2V3Re

Computed at

2022-04-18 04:02:29.187412

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: agm003720163).

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 agm003720163
data_agm003720163
_cell_length_a     5.13093
_cell_length_b     7.83047
_cell_length_c     7.83047
_cell_angle_alpha  77.54424
_cell_angle_beta   81.69965
_cell_angle_gamma  81.69965
_cell_volume       301.89212
_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 0.46955 0.49456 0.67664 1.00000
  Nb2 Nb 0.03045 0.32336 0.50544 1.00000
  Nb3 Nb 0.53045 0.50544 0.32336 1.00000
  Nb4 Nb 0.96955 0.67664 0.49456 1.00000
  V1 V 0.12703 0.73861 0.85573 1.00000
  V2 V 0.37297 0.14427 0.26139 1.00000
  V3 V 0.87297 0.26139 0.14427 1.00000
  V4 V 0.62703 0.85573 0.73861 1.00000
  V5 V 0.39905 0.36922 0.00214 1.00000
  V6 V 0.10095 0.99786 0.63078 1.00000
  V7 V 0.60095 0.63078 0.99786 1.00000
  V8 V 0.89905 0.00214 0.36922 1.00000
  V9 V 0.94502 0.44904 0.83752 1.00000
  V10 V 0.55498 0.16248 0.55096 1.00000
  V11 V 0.05498 0.55096 0.16248 1.00000
  V12 V 0.44502 0.83752 0.44904 1.00000
  Re1 Re 0.75000 0.87929 0.12071 1.00000
  Re2 Re 0.25000 0.12071 0.87929 1.00000
  Re3 Re 0.75000 0.15463 0.84537 1.00000
  Re4 Re 0.25000 0.84537 0.15463 1.00000
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