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Nb2NiPd8

Alexandria ALEX

Alex-ID: agm005990532 · Space group: Immm (#71)

Basic Information

Formula
Nb2NiPd8
Alex-ID
agm005990532
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.63
ų
Cell a
4.3974
Å
Cell b
7.4984
Å
Cell c
6.8746
Å
α angle
123.05
°
β angle
108.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2NiPd8
Nb
2.00 · 18.2%
Ni
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.1860
eV/atom
Corrected total energy
-69.5124
eV
Raw total energy
-69.5124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
8.3226
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

NbPd5 NbNi4Pd NbPd3

Computed at

2023-09-28 00:26:54

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: agm005990532).

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 agm005990532
data_agm005990532
_cell_length_a     4.39745
_cell_length_b     7.49842
_cell_length_c     6.87458
_cell_angle_alpha  123.05005
_cell_angle_beta   108.65287
_cell_angle_gamma  90.00000
_cell_volume       175.62756
_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 0.21269 0.71269 0.42539 1.00000
  Nb2 Nb 0.78731 0.28731 0.57461 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.65047 0.86108 0.30093 1.00000
  Pd2 Pd 0.34954 0.56015 0.69907 1.00000
  Pd3 Pd 0.13554 0.13554 0.27107 1.00000
  Pd4 Pd 1.00000 0.31526 1.00000 1.00000
  Pd5 Pd 0.86446 0.86446 0.72893 1.00000
  Pd6 Pd 0.65046 0.43985 0.30093 1.00000
  Pd7 Pd 0.34953 0.13892 0.69907 1.00000
  Pd8 Pd 0.00000 0.68474 0.00000 1.00000
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