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Nb5VRe6

Alexandria ALEX

Alex-ID: agm006113211 · Space group: Immm (#71)

Basic Information

Formula
Nb5VRe6
Alex-ID
agm006113211
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.62
ų
Cell a
4.5038
Å
Cell b
6.3768
Å
Cell c
7.7902
Å
α angle
114.16
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5VRe6
Re
6.00 · 50.0%
Nb
5.00 · 41.7%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-137.3228
eV
Raw total energy
-137.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
4.0968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

VRe NbRe

Computed at

2023-09-11 09:33:16.299919

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: agm006113211).

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 agm006113211
data_agm006113211
_cell_length_a     4.50384
_cell_length_b     6.37680
_cell_length_c     7.79024
_cell_angle_alpha  114.15976
_cell_angle_beta   106.80234
_cell_angle_gamma  89.99980
_cell_volume       193.62267
_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
  Re1 Re 0.83545 0.58815 0.67089 1.00000
  Re2 Re 0.83543 0.08274 0.67089 1.00000
  Re3 Re 0.50001 0.75519 0.00000 1.00000
  Re4 Re 0.49999 0.24481 1.00000 1.00000
  Re5 Re 0.16457 0.91726 0.32911 1.00000
  Re6 Re 0.16455 0.41185 0.32911 1.00000
  Nb1 Nb 0.66489 0.16489 0.32979 1.00000
  Nb2 Nb 0.33330 0.33330 0.66660 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.66670 0.66670 0.33340 1.00000
  Nb5 Nb 0.33511 0.83511 0.67021 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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