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Na3(PPd)4

Alexandria ALEX

Alex-ID: agm009338699 · Space group: Immm (#71)

Basic Information

Formula
Na3(PPd)4
Alex-ID
agm009338699
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
184.23
ų
Cell a
7.5963
Å
Cell b
7.5963
Å
Cell c
7.5963
Å
α angle
148.13
°
β angle
126.45
°
γ angle
63.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(PPd)4
Na
3.00 · 27.3%
P
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.4368
eV/atom
Corrected total energy
-51.1729
eV
Raw total energy
-51.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Na3(PPd)2 Na(PPd)2

Computed at

2024-03-07 04:18:25.783234

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: agm009338699).

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 agm009338699
data_agm009338699
_cell_length_a     7.59634
_cell_length_b     7.59634
_cell_length_c     7.59634
_cell_angle_alpha  148.12907
_cell_angle_beta   126.45115
_cell_angle_gamma  63.68047
_cell_volume       184.22598
_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 0.87966 0.87966 0.00000 1.00000
  Na2 Na 0.12034 0.12034 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  P1 P 0.27436 0.77436 0.50000 1.00000
  P2 P 0.72564 0.22564 0.50000 1.00000
  P3 P 0.83784 0.50000 0.33784 1.00000
  P4 P 0.16216 0.50000 0.66216 1.00000
  Pd1 Pd 0.46801 0.67256 0.79545 1.00000
  Pd2 Pd 0.12289 0.32744 0.79545 1.00000
  Pd3 Pd 0.53199 0.32744 0.20455 1.00000
  Pd4 Pd 0.87711 0.67256 0.20455 1.00000
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