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NbCuPd5

Alexandria ALEX

Alex-ID: agm005803052 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NbCuPd5
Alex-ID
agm005803052
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.30
ų
Cell a
4.0649
Å
Cell b
4.0649
Å
Cell c
6.7965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCuPd5
Nb
1.00 · 14.3%
Cu
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.2035
eV/atom
Corrected total energy
-41.6184
eV
Raw total energy
-41.6184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

Nb2CuPd9 NbPd5 Cu2Pd

Computed at

2023-07-14 01:35:30.285271

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: agm005803052).

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 agm005803052
data_agm005803052
_cell_length_a     4.06485
_cell_length_b     4.06486
_cell_length_c     6.79646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.29835
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.77432 1.00000
  Pd2 Pd 0.00000 0.50000 0.22568 1.00000
  Pd3 Pd 0.50000 0.00000 0.77432 1.00000
  Pd4 Pd 0.50000 0.00000 0.22568 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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