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Nb(FePd3)2

Alexandria ALEX

Alex-ID: agm005691905 · Space group: C2/m (#12)

Basic Information

Formula
Nb(FePd3)2
Alex-ID
agm005691905
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.77
ų
Cell a
10.0850
Å
Cell b
3.8044
Å
Cell c
17.1274
Å
α angle
89.99
°
β angle
155.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(FePd3)2
Nb
2.00 · 11.1%
Fe
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.2069
eV/atom
Corrected total energy
-120.0286
eV
Raw total energy
-120.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
13.7623
Total magnetisation
12.6212
μB

Additional Information

Prototype ID

AB2C6_2366_spg12

Decomposition

NbPd5 FePd2 Fe

Computed at

2023-07-07 02:48:02.244413

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: agm005691905).

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 agm005691905
data_agm005691905
_cell_length_a     10.08502
_cell_length_b     3.80445
_cell_length_c     17.12742
_cell_angle_alpha  89.99433
_cell_angle_beta   155.85842
_cell_angle_gamma  90.00233
_cell_volume       268.76676
_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 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.81809 0.49999 0.65905 1.00000
  Fe2 Fe 0.68191 0.00001 0.84094 1.00000
  Fe3 Fe 0.31809 0.99999 0.15906 1.00000
  Fe4 Fe 0.18191 0.50001 0.34095 1.00000
  Pd1 Pd 0.89399 0.00000 0.27841 1.00000
  Pd2 Pd 0.44264 0.00001 0.39085 1.00000
  Pd3 Pd 0.78785 0.99999 0.06264 1.00000
  Pd4 Pd 0.71216 0.50001 0.43736 1.00000
  Pd5 Pd 0.05736 0.49999 0.10916 1.00000
  Pd6 Pd 0.60601 0.50000 0.22159 1.00000
  Pd7 Pd 0.10601 1.00000 0.72159 1.00000
  Pd8 Pd 0.55736 0.99999 0.60915 1.00000
  Pd9 Pd 0.21215 0.00001 0.93736 1.00000
  Pd10 Pd 0.28784 0.49999 0.56264 1.00000
  Pd11 Pd 0.94264 0.50001 0.89084 1.00000
  Pd12 Pd 0.39399 0.50000 0.77841 1.00000
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