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Nb4Re

Alexandria ALEX

Alex-ID: agm005544982 · Space group: R-3m (#166)

Basic Information

Formula
Nb4Re
Alex-ID
agm005544982
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
86.95
ų
Cell a
5.4513
Å
Cell b
5.4512
Å
Cell c
7.1149
Å
α angle
139.85
°
β angle
40.15
°
γ angle
130.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Re
Nb
4.00 · 80.0%
Re
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-53.6525
eV
Raw total energy
-53.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_73_spg166

Decomposition

Nb4Re

Computed at

2023-05-29 00:46:29.972249

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: agm005544982).

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 agm005544982
data_agm005544982
_cell_length_a     5.45126
_cell_length_b     5.45120
_cell_length_c     7.11492
_cell_angle_alpha  139.85403
_cell_angle_beta   40.14749
_cell_angle_gamma  130.16983
_cell_volume       86.94607
_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 0.39296 0.60702 0.80344 1.00000
  Nb2 Nb 0.60704 0.39298 0.19656 1.00000
  Nb3 Nb 0.79381 0.20619 0.60283 1.00000
  Nb4 Nb 0.20619 0.79381 0.39717 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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