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NaPd5Pb6

Alexandria ALEX

Alex-ID: agm003677578 · Space group: C2/m (#12)

Basic Information

Formula
NaPd5Pb6
Alex-ID
agm003677578
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.67
ų
Cell a
8.2400
Å
Cell b
6.0403
Å
Cell c
6.6678
Å
α angle
63.07
°
β angle
81.50
°
γ angle
70.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPd5Pb6
Na
1.00 · 8.3%
Pd
5.00 · 41.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.1652
eV/atom
Corrected total energy
-51.5161
eV
Raw total energy
-51.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

NaPdPb2 PdPb

Computed at

2022-04-09 23:55:00.039982

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: agm003677578).

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 agm003677578
data_agm003677578
_cell_length_a     8.23998
_cell_length_b     6.04026
_cell_length_c     6.66784
_cell_angle_alpha  63.06752
_cell_angle_beta   81.49853
_cell_angle_gamma  70.95023
_cell_volume       279.67134
_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
  Pd1 Pd 0.50000 0.11691 0.76619 1.00000
  Pd2 Pd 1.00000 0.30089 0.39823 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69911 0.60177 1.00000
  Pd5 Pd 0.50000 0.88309 0.23381 1.00000
  Pb1 Pb 0.70239 0.09279 0.37967 1.00000
  Pb2 Pb 0.29761 0.52754 0.37967 1.00000
  Pb3 Pb 0.21614 0.33392 1.00000 1.00000
  Pb4 Pb 0.78386 0.66608 0.00000 1.00000
  Pb5 Pb 0.70239 0.47246 0.62033 1.00000
  Pb6 Pb 0.29761 0.90721 0.62033 1.00000
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