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NbV6Re

Alexandria ALEX

Alex-ID: agm005807900 · Space group: P1 (#1)

Basic Information

Formula
NbV6Re
Alex-ID
agm005807900
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.94
ų
Cell a
5.0554
Å
Cell b
5.2505
Å
Cell c
6.1136
Å
α angle
125.36
°
β angle
73.33
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV6Re
Nb
1.00 · 12.5%
V
6.00 · 75.0%
Re
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.1002
eV/atom
Corrected total energy
-78.0309
eV
Raw total energy
-78.0309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
12.2928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1011_spg12

Decomposition

V4Re NbV2

Computed at

2023-07-25 08:04:26.515641

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: agm005807900).

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 agm005807900
data_agm005807900
_cell_length_a     5.05538
_cell_length_b     5.25052
_cell_length_c     6.11359
_cell_angle_alpha  125.35504
_cell_angle_beta   73.32787
_cell_angle_gamma  120.57635
_cell_volume       113.93955
_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 0.49694 0.87039 0.12225 1.00000
  V1 V 0.49317 0.87489 0.62659 1.00000
  V2 V 0.50731 0.37629 0.12450 1.00000
  V3 V 0.50560 0.37918 0.62488 1.00000
  V4 V 0.99359 0.61690 0.86946 1.00000
  V5 V 0.00410 0.13231 0.38189 1.00000
  V6 V 0.00324 0.12385 0.87077 1.00000
  Re1 Re 0.99605 0.62619 0.37966 1.00000
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