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Nb4VRe2

Alexandria ALEX

Alex-ID: agm003457429 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb4VRe2
Alex-ID
agm003457429
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.82
ų
Cell a
6.2907
Å
Cell b
5.4676
Å
Cell c
5.4674
Å
α angle
70.67
°
β angle
54.88
°
γ angle
54.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4VRe2
Nb
4.00 · 57.1%
V
1.00 · 14.3%
Re
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3344
eV/atom
Formation energy
0.0903
eV/atom
Corrected total energy
-73.6619
eV
Raw total energy
-73.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

V3Re2 Nb4Re Nb2Re

Computed at

2022-03-01 04:48:29.360621

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: agm003457429).

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 agm003457429
data_agm003457429
_cell_length_a     6.29067
_cell_length_b     5.46756
_cell_length_c     5.46741
_cell_angle_alpha  70.67302
_cell_angle_beta   54.88184
_cell_angle_gamma  54.87966
_cell_volume       125.81501
_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 0.49997 0.50000 0.00007 1.00000
  Nb2 Nb 0.99997 0.00007 0.50000 1.00000
  Nb3 Nb 0.50003 0.99994 0.50000 1.00000
  Nb4 Nb 0.00003 0.50000 0.99994 1.00000
  V1 V 0.00000 1.00000 1.00000 1.00000
  Re1 Re 1.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
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