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Nb2Fe6B

Alexandria ALEX

Alex-ID: agm002201065 · Space group: Fm-3m (#225)

Basic Information

Formula
Nb2Fe6B
Alex-ID
agm002201065
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
103.54
ų
Cell a
5.2708
Å
Cell b
5.2708
Å
Cell c
5.2708
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Fe6B
Nb
2.00 · 22.2%
B
1.00 · 11.1%
Fe
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-78.5081
eV
Raw total energy
-78.5081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7383
Total magnetisation
1.8046
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

NbFeB NbFe2 Fe

Computed at

2018-12-29 00:14:17

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: agm002201065).

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 agm002201065
data_agm002201065
_cell_length_a     5.27078
_cell_length_b     5.27078
_cell_length_c     5.27084
_cell_angle_alpha  59.99859
_cell_angle_beta   60.00038
_cell_angle_gamma  60.00000
_cell_volume       103.54077
_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 0.25000 0.25000 0.25000 1.00000
  Nb2 Nb 0.75000 0.75000 0.75000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.23669 0.76331 0.76331 1.00000
  Fe2 Fe 0.76332 0.76332 0.23668 1.00000
  Fe3 Fe 0.23669 0.76332 0.23669 1.00000
  Fe4 Fe 0.76331 0.23669 0.23669 1.00000
  Fe5 Fe 0.76331 0.23668 0.76331 1.00000
  Fe6 Fe 0.23668 0.23668 0.76332 1.00000
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