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Nb2FeNi2B2Pd3

Alexandria ALEX

Alex-ID: agm010767666 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nb2FeNi2B2Pd3
Alex-ID
agm010767666
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
256.14
ų
Cell a
2.8119
Å
Cell b
9.1593
Å
Cell c
9.9451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeNi2B2Pd3
Nb
4.00 · 20.0%
Fe
2.00 · 10.0%
Ni
4.00 · 20.0%
B
4.00 · 20.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3077
eV/atom
Formation energy
-0.1366
eV/atom
Corrected total energy
-140.9390
eV
Raw total energy
-140.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.3402
Total magnetisation
4.9646
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

NbPd3 Nb3(Ni10B3)2 NbFeB Nb3Fe4B7 Fe2B

Computed at

2024-06-24 11:52:29.705837

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: agm010767666).

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 agm010767666
data_agm010767666
_cell_length_a     2.81193
_cell_length_b     9.15928
_cell_length_c     9.94510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.13881
_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 0.23140 0.64195 1.00000
  Nb2 Nb 0.00000 0.76860 0.35805 1.00000
  Nb3 Nb 0.00000 0.26860 0.14195 1.00000
  Nb4 Nb 0.00000 0.73140 0.85805 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.72601 0.59852 1.00000
  Ni2 Ni 0.50000 0.27399 0.40148 1.00000
  Ni3 Ni 0.50000 0.77399 0.09852 1.00000
  Ni4 Ni 0.50000 0.22601 0.90148 1.00000
  B1 B 0.00000 0.62502 0.13502 1.00000
  B2 B 0.00000 0.37498 0.86498 1.00000
  B3 B 0.00000 0.87498 0.63502 1.00000
  B4 B 0.00000 0.12502 0.36498 1.00000
  Pd1 Pd 0.50000 0.51493 0.27280 1.00000
  Pd2 Pd 0.50000 0.48507 0.72720 1.00000
  Pd3 Pd 0.50000 0.01493 0.22720 1.00000
  Pd4 Pd 0.50000 0.98507 0.77280 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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