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NaPrPd3Pb4

Alexandria ALEX

Alex-ID: agm085772537 · Space group: P6/mmm (#191)

Basic Information

Formula
NaPrPd3Pb4
Alex-ID
agm085772537
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
246.04
ų
Cell a
5.8011
Å
Cell b
5.8011
Å
Cell c
8.4421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPrPd3Pb4
Na
1.00 · 11.1%
Pr
1.00 · 11.1%
Pd
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-39.5542
eV
Raw total energy
-39.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

NaPdPb2 PdPb2 PrPdPb Pr8Pd24Pb

Computed at

2025-02-23 04:33:39

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: agm085772537).

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 agm085772537
data_agm085772537
_cell_length_a     5.80107
_cell_length_b     5.80107
_cell_length_c     8.44213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.03604
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.78911 1.00000
  Pb2 Pb 0.66667 0.33333 0.21089 1.00000
  Pb3 Pb 0.66667 0.33333 0.78911 1.00000
  Pb4 Pb 0.33333 0.66667 0.21089 1.00000
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