Navigation

HEAS Data Platform · Materials Science Database

NbPdPb

Alexandria ALEX

Alex-ID: agm002294575 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
NbPdPb
Alex-ID
agm002294575
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
173.63
ų
Cell a
3.0882
Å
Cell b
8.0573
Å
Cell c
8.0573
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPdPb
Pb
3.00 · 33.3%
Nb
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3578
eV/atom
Formation energy
0.1334
eV/atom
Corrected total energy
-55.7118
eV
Raw total energy
-55.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8413
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

PdPb4 Nb2Pd NbPd2

Computed at

2019-01-06 04:34:34

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: agm002294575).

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 agm002294575
data_agm002294575
_cell_length_a     3.08822
_cell_length_b     8.05727
_cell_length_c     8.05727
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.62567
_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
  Pb1 Pb 0.00000 1.00000 0.29731 1.00000
  Pb2 Pb 0.00000 0.70269 0.70269 1.00000
  Pb3 Pb 0.00000 0.29731 0.00000 1.00000
  Nb1 Nb 0.50000 1.00000 0.63033 1.00000
  Nb2 Nb 0.50000 0.63033 0.00000 1.00000
  Nb3 Nb 0.50000 0.36967 0.36967 1.00000
  Pd1 Pd 0.00000 0.66667 0.33333 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.33333 0.66667 1.00000
Get direct link