Navigation

HEAS Data Platform · Materials Science Database

NbFe2B

Alexandria ALEX

Alex-ID: agm005772891 · Space group: Cmcm (#63)

Basic Information

Formula
NbFe2B
Alex-ID
agm005772891
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
89.24
ų
Cell a
3.1373
Å
Cell b
4.6340
Å
Cell c
6.5235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe2B
Nb
2.00 · 25.0%
Fe
4.00 · 50.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.3989
eV/atom
Corrected total energy
-70.5361
eV
Raw total energy
-70.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.7891
Total magnetisation
5.3728
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

NbFeB Fe

Computed at

2023-07-14 15:15:31.039274

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: agm005772891).

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 agm005772891
data_agm005772891
_cell_length_a     3.13727
_cell_length_b     4.63402
_cell_length_c     6.52353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.78661
_cell_volume       89.24080
_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 0.94450 0.88914 0.25000 1.00000
  Nb2 Nb 0.05550 0.11086 0.75000 1.00000
  Fe1 Fe 0.34989 0.69987 0.55715 1.00000
  Fe2 Fe 0.65011 0.30013 0.44285 1.00000
  Fe3 Fe 0.34989 0.69987 0.94285 1.00000
  Fe4 Fe 0.65011 0.30013 0.05715 1.00000
  B1 B 0.76856 0.53699 0.75000 1.00000
  B2 B 0.23144 0.46301 0.25000 1.00000
Get direct link