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Na2PdPb

Alexandria ALEX

Alex-ID: agm005654953 · Space group: C2/m (#12)

Basic Information

Formula
Na2PdPb
Alex-ID
agm005654953
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.16
ų
Cell a
4.9995
Å
Cell b
6.1434
Å
Cell c
8.1628
Å
α angle
70.07
°
β angle
72.17
°
γ angle
65.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PdPb
Na
4.00 · 50.0%
Pd
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.2111
eV/atom
Corrected total energy
-24.7676
eV
Raw total energy
-24.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0888
eV
DOS at Fermi level
3.2043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4512_spg12

Decomposition

Na2Pd3Pb Na15Pb4 Na3(PdPb)2

Computed at

2023-07-12 07:18:23.122826

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: agm005654953).

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 agm005654953
data_agm005654953
_cell_length_a     4.99950
_cell_length_b     6.14343
_cell_length_c     8.16284
_cell_angle_alpha  70.06515
_cell_angle_beta   72.16750
_cell_angle_gamma  65.98988
_cell_volume       211.16221
_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 0.18268 0.28956 0.34509 1.00000
  Na2 Na 0.81785 0.83897 0.52533 1.00000
  Na3 Na 0.45372 0.38925 0.70330 1.00000
  Na4 Na 0.81792 0.34008 0.02409 1.00000
  Pd1 Pd 0.03732 0.79232 0.13303 1.00000
  Pd2 Pd 0.59696 0.88831 0.91777 1.00000
  Pb1 Pb 0.14173 0.94972 0.76682 1.00000
  Pb2 Pb 0.49397 0.72832 0.28374 1.00000
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