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HEAS Data Platform · Materials Science Database

Fe2Ni4B

Alexandria ALEX

Alex-ID: agm096578871 · Space group: Pmm2 (#25)

Basic Information

Formula
Fe2Ni4B
Alex-ID
agm096578871
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
73.93
ų
Cell a
3.4478
Å
Cell b
3.5499
Å
Cell c
6.0405
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni4B
Fe
2.00 · 28.6%
Ni
4.00 · 57.1%
B
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.0590
eV/atom
Corrected total energy
-47.1517
eV
Raw total energy
-47.1517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.7127
Total magnetisation
6.4722
μB

Additional Information

Prototype ID

AB2C4_62_spg65

Decomposition

Fe2B Ni3B FeNi3

Computed at

2025-04-10 14:04:47

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: agm096578871).

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 agm096578871
data_agm096578871
_cell_length_a     3.44785
_cell_length_b     3.54988
_cell_length_c     6.04053
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97482
_cell_angle_gamma  90.00000
_cell_volume       73.93286
_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 0.99941 0.00000 0.86976 1.00000
  Fe2 Fe 0.49998 0.00000 0.57058 1.00000
  Ni1 Ni 0.49961 0.50000 0.86825 1.00000
  Ni2 Ni 0.00045 0.00000 0.26958 1.00000
  Ni3 Ni 0.99998 0.50000 0.57219 1.00000
  Ni4 Ni 0.50039 0.50000 0.26989 1.00000
  B1 B 0.00018 0.50000 0.07975 1.00000
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