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Nb5Pd4

Alexandria ALEX

Alex-ID: agm007816628 · Space group: P-1 (#2)

Basic Information

Formula
Nb5Pd4
Alex-ID
agm007816628
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.00
ų
Cell a
5.1122
Å
Cell b
5.0089
Å
Cell c
6.2254
Å
α angle
76.28
°
β angle
84.48
°
γ angle
81.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Pd4
Nb
5.00 · 55.6%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.1531
eV/atom
Corrected total energy
-72.4981
eV
Raw total energy
-72.4981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_1_spg2

Decomposition

Nb2Pd NbPd2

Computed at

2024-07-11 00:22:08.698708

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: agm007816628).

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 agm007816628
data_agm007816628
_cell_length_a     5.11222
_cell_length_b     5.00886
_cell_length_c     6.22540
_cell_angle_alpha  76.28384
_cell_angle_beta   84.48471
_cell_angle_gamma  81.92377
_cell_volume       153.00109
_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 0.50000 1.00000
  Nb2 Nb 0.86387 0.45491 0.71902 1.00000
  Nb3 Nb 0.23037 0.12202 0.01983 1.00000
  Nb4 Nb 0.76963 0.87798 0.98017 1.00000
  Nb5 Nb 0.13613 0.54509 0.28098 1.00000
  Pd1 Pd 0.55147 0.77921 0.39347 1.00000
  Pd2 Pd 0.67425 0.33580 0.16528 1.00000
  Pd3 Pd 0.32575 0.66420 0.83472 1.00000
  Pd4 Pd 0.44853 0.22079 0.60653 1.00000
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