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Fe2NiB

Alexandria ALEX

Alex-ID: agm005226533 · Space group: I-4 (#82)

Basic Information

Formula
Fe2NiB
Alex-ID
agm005226533
Elements
3
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
153.02
ų
Cell a
6.3891
Å
Cell b
6.3891
Å
Cell c
6.3891
Å
α angle
96.21
°
β angle
96.21
°
γ angle
141.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2NiB
Fe
8.00 · 50.0%
Ni
4.00 · 25.0%
B
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-120.7490
eV
Raw total energy
-120.7490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.2274
Total magnetisation
17.1399
μB

Additional Information

Prototype ID

ABC2_297_spg82

Decomposition

Fe2B Ni3B FeNi3

Computed at

2023-05-07 00:43:44.529095

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: agm005226533).

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 agm005226533
data_agm005226533
_cell_length_a     6.38909
_cell_length_b     6.38909
_cell_length_c     6.38909
_cell_angle_alpha  96.21251
_cell_angle_beta   96.21251
_cell_angle_gamma  141.58835
_cell_volume       153.02201
_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
  Fe1 Fe 0.62722 0.01794 0.66624 1.00000
  Fe2 Fe 0.35170 0.96098 0.33376 1.00000
  Fe3 Fe 0.98206 0.64830 0.60928 1.00000
  Fe4 Fe 0.03902 0.37278 0.39072 1.00000
  Fe5 Fe 0.16564 0.35703 0.02583 1.00000
  Fe6 Fe 0.33120 0.13981 0.97417 1.00000
  Fe7 Fe 0.64297 0.66880 0.80861 1.00000
  Fe8 Fe 0.86019 0.83436 0.19139 1.00000
  Ni1 Ni 0.56598 0.95862 0.04062 1.00000
  Ni2 Ni 0.91801 0.52537 0.95938 1.00000
  Ni3 Ni 0.04138 0.08199 0.60736 1.00000
  Ni4 Ni 0.47463 0.43402 0.39264 1.00000
  B1 B 0.19479 0.52905 0.74745 1.00000
  B2 B 0.78160 0.44734 0.25255 1.00000
  B3 B 0.47095 0.21840 0.66574 1.00000
  B4 B 0.55266 0.80521 0.33426 1.00000
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