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Nb5Pd7

Alexandria ALEX

Alex-ID: agm007883176 · Space group: C2/m (#12)

Basic Information

Formula
Nb5Pd7
Alex-ID
agm007883176
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.93
ų
Cell a
7.4377
Å
Cell b
7.4377
Å
Cell c
10.4591
Å
α angle
64.14
°
β angle
64.14
°
γ angle
22.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Pd7
Nb
5.00 · 41.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-90.4063
eV
Raw total energy
-90.4063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_41_spg12

Decomposition

Nb2Pd NbPd2

Computed at

2024-07-11 00:41:14.843956

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: agm007883176).

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 agm007883176
data_agm007883176
_cell_length_a     7.43773
_cell_length_b     7.43773
_cell_length_c     10.45910
_cell_angle_alpha  64.14141
_cell_angle_beta   64.14141
_cell_angle_gamma  22.33154
_cell_volume       196.92633
_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 0.84026 0.84026 0.47978 1.00000
  Nb2 Nb 0.15974 0.15974 0.52022 1.00000
  Nb3 Nb 0.69932 0.69932 0.24616 1.00000
  Nb4 Nb 0.30068 0.30068 0.75384 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.63696 0.63696 0.75703 1.00000
  Pd2 Pd 0.36304 0.36304 0.24297 1.00000
  Pd3 Pd 0.03277 0.03277 0.24799 1.00000
  Pd4 Pd 0.96723 0.96723 0.75201 1.00000
  Pd5 Pd 0.33397 0.33397 0.99739 1.00000
  Pd6 Pd 0.50000 0.50000 0.50000 1.00000
  Pd7 Pd 0.66603 0.66603 0.00261 1.00000
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