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Nb5Pd

Alexandria ALEX

Alex-ID: agm008175397 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb5Pd
Alex-ID
agm008175397
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.15
ų
Cell a
3.3332
Å
Cell b
3.3332
Å
Cell c
9.6442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Pd
Nb
5.00 · 83.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0923
eV/atom
Corrected total energy
-56.0951
eV
Raw total energy
-56.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_239_spg38

Decomposition

Nb7Pd Nb2Pd

Computed at

2024-05-14 16:14:16.173243

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: agm008175397).

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 agm008175397
data_agm008175397
_cell_length_a     3.33318
_cell_length_b     3.33318
_cell_length_c     9.64418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.14770
_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 0.66754 1.00000
  Nb2 Nb 0.50000 0.50000 0.82835 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.50000 0.17165 1.00000
  Nb5 Nb 0.00000 0.00000 0.33246 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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