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Nb4FeRu

Alexandria ALEX

Alex-ID: agm003750992 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb4FeRu
Alex-ID
agm003750992
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
111.70
ų
Cell a
4.2778
Å
Cell b
4.2802
Å
Cell c
6.1004
Å
α angle
89.83
°
β angle
89.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4FeRu
Nb
4.00 · 66.7%
Fe
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4766
eV/atom
Formation energy
0.2822
eV/atom
Corrected total energy
-56.3241
eV
Raw total energy
-56.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
5.6161
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

Nb3Ru Nb5Ru Nb6Fe7

Computed at

2022-04-18 11:07:57.514086

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: agm003750992).

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 agm003750992
data_agm003750992
_cell_length_a     4.27779
_cell_length_b     4.28020
_cell_length_c     6.10039
_cell_angle_alpha  89.83370
_cell_angle_beta   89.91061
_cell_angle_gamma  89.99978
_cell_volume       111.69614
_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 0.50112 0.99664 0.25729 1.00000
  Nb2 Nb 0.50148 0.99795 0.73900 1.00000
  Nb3 Nb 0.00164 0.49766 0.73896 1.00000
  Nb4 Nb 0.00095 0.49692 0.25735 1.00000
  Fe1 Fe 0.00132 0.99724 0.49803 1.00000
  Ru1 Ru 0.50128 0.49731 0.99821 1.00000
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