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Nb3Fe7Cu2

Alexandria ALEX

Alex-ID: agm024249678 · Space group: R-3m (#166)

Basic Information

Formula
Nb3Fe7Cu2
Alex-ID
agm024249678
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.40
ų
Cell a
8.3333
Å
Cell b
8.3333
Å
Cell c
8.3333
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Fe7Cu2
Nb
3.00 · 25.0%
Fe
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-97.4547
eV
Raw total energy
-97.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.5584
Total magnetisation
9.4735
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

NbFe2 Fe Cu

Computed at

2025-05-16 04:08:50

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: agm024249678).

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 agm024249678
data_agm024249678
_cell_length_a     8.33331
_cell_length_b     8.33331
_cell_length_c     8.33331
_cell_angle_alpha  33.42831
_cell_angle_beta   33.42831
_cell_angle_gamma  33.42831
_cell_volume       156.40070
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.86009 0.86009 0.86009 1.00000
  Nb3 Nb 0.13991 0.13991 0.13991 1.00000
  Fe1 Fe 0.08192 0.58779 0.58779 1.00000
  Fe2 Fe 0.58779 0.58779 0.08192 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.91808 0.41221 0.41221 1.00000
  Fe5 Fe 0.58779 0.08192 0.58779 1.00000
  Fe6 Fe 0.41221 0.41221 0.91808 1.00000
  Fe7 Fe 0.41221 0.91808 0.41221 1.00000
  Cu1 Cu 0.33395 0.33395 0.33395 1.00000
  Cu2 Cu 0.66605 0.66605 0.66605 1.00000
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