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NaPd

Alexandria ALEX

Alex-ID: agm033241971 · Space group: R-3m (#166)

Basic Information

Formula
NaPd
Alex-ID
agm033241971
Elements
2
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.33
ų
Cell a
5.6531
Å
Cell b
5.6531
Å
Cell c
5.6531
Å
α angle
57.48
°
β angle
57.48
°
γ angle
57.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPd
Na
3.00 · 50.0%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.1343
eV/atom
Corrected total energy
-20.3412
eV
Raw total energy
-20.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3334_spg8

Decomposition

Na6Pd7 Na2Pd

Computed at

2025-04-13 16:47:57

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: agm033241971).

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 agm033241971
data_agm033241971
_cell_length_a     5.65315
_cell_length_b     5.65315
_cell_length_c     5.65315
_cell_angle_alpha  57.47597
_cell_angle_beta   57.47597
_cell_angle_gamma  57.47597
_cell_volume       120.33158
_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 0.38567 0.38567 0.38567 1.00000
  Na2 Na 0.61433 0.61433 0.61433 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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