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Nb5Re4Ni

Alexandria ALEX

Alex-ID: agm006116672 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb5Re4Ni
Alex-ID
agm006116672
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.17
ų
Cell a
3.2165
Å
Cell b
3.2165
Å
Cell c
15.6752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Re4Ni
Nb
5.00 · 50.0%
Re
4.00 · 40.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.2255
eV/atom
Corrected total energy
-108.1804
eV
Raw total energy
-108.1804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Nb5Re3 NbRe NbNi3

Computed at

2023-10-17 18:31:39

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: agm006116672).

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 agm006116672
data_agm006116672
_cell_length_a     3.21651
_cell_length_b     3.21651
_cell_length_c     15.67522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.17466
_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 0.50000 0.50000 0.09422 1.00000
  Nb2 Nb 0.50000 0.50000 0.29560 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.70440 1.00000
  Nb5 Nb 0.50000 0.50000 0.90578 1.00000
  Re1 Re 0.00000 0.00000 0.19243 1.00000
  Re2 Re 0.00000 0.00000 0.39778 1.00000
  Re3 Re 0.00000 0.00000 0.60222 1.00000
  Re4 Re 0.00000 0.00000 0.80757 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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