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Nb(Ni3Pd)4

Alexandria ALEX

Alex-ID: agm006016015 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Nb(Ni3Pd)4
Alex-ID
agm006016015
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
217.29
ų
Cell a
6.5597
Å
Cell b
6.5597
Å
Cell c
6.5597
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(Ni3Pd)4
Nb
1.00 · 5.9%
Ni
12.00 · 70.6%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-98.2456
eV
Raw total energy
-98.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0796
Total magnetisation
4.8020
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

NbNi4Pd NbPd8 Ni

Computed at

2023-08-07 16:35:31.733189

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: agm006016015).

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 agm006016015
data_agm006016015
_cell_length_a     6.55971
_cell_length_b     6.55971
_cell_length_c     6.55971
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       217.28588
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.31118 0.31118 1.00000
  Ni2 Ni 1.00000 0.68882 0.68882 1.00000
  Ni3 Ni 0.68882 0.68882 0.00000 1.00000
  Ni4 Ni 0.31118 0.31118 1.00000 1.00000
  Ni5 Ni 0.31118 0.00000 0.31118 1.00000
  Ni6 Ni 0.68882 1.00000 0.68882 1.00000
  Ni7 Ni 0.50000 0.25000 0.75000 1.00000
  Ni8 Ni 0.50000 0.75000 0.25000 1.00000
  Ni9 Ni 0.75000 0.25000 0.50000 1.00000
  Ni10 Ni 0.25000 0.75000 0.50000 1.00000
  Ni11 Ni 0.75000 0.50000 0.25000 1.00000
  Ni12 Ni 0.25000 0.50000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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