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NbPdPb2

Alexandria ALEX

Alex-ID: agm002111499 · Space group: P2_1/m (#11)

Basic Information

Formula
NbPdPb2
Alex-ID
agm002111499
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.91
ų
Cell a
6.4052
Å
Cell b
3.3821
Å
Cell c
8.9301
Å
α angle
90.00
°
β angle
100.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPdPb2
Nb
2.00 · 25.0%
Pd
2.00 · 25.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-45.3423
eV
Raw total energy
-45.3423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6101_spg11

Decomposition

PdPb4 Nb2Pd

Computed at

2023-03-26 09:16:54.247596

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: agm002111499).

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 agm002111499
data_agm002111499
_cell_length_a     6.40516
_cell_length_b     3.38209
_cell_length_c     8.93011
_cell_angle_alpha  90.00000
_cell_angle_beta   100.97298
_cell_angle_gamma  90.00000
_cell_volume       189.91448
_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 0.85001 0.25000 0.92557 1.00000
  Nb2 Nb 0.14999 0.75000 0.07443 1.00000
  Pd1 Pd 0.36145 0.25000 0.90733 1.00000
  Pd2 Pd 0.63855 0.75000 0.09267 1.00000
  Pb1 Pb 0.45192 0.25000 0.32382 1.00000
  Pb2 Pb 0.54808 0.75000 0.67618 1.00000
  Pb3 Pb 0.93581 0.25000 0.30416 1.00000
  Pb4 Pb 0.06419 0.75000 0.69584 1.00000
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