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Na2Si3Pd5

Alexandria ALEX

Alex-ID: agm035919282 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2Si3Pd5
Alex-ID
agm035919282
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
323.79
ų
Cell a
2.8128
Å
Cell b
10.7295
Å
Cell c
10.7288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Si3Pd5
Na
4.00 · 20.0%
Si
6.00 · 30.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.5317
eV/atom
Corrected total energy
-100.3769
eV
Raw total energy
-100.3769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_3_spg127

Decomposition

Na2SiPd3 NaSi2Pd3

Computed at

2025-02-02 10:02:54

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: agm035919282).

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 agm035919282
data_agm035919282
_cell_length_a     2.81276
_cell_length_b     10.72954
_cell_length_c     10.72880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.79134
_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 0.50000 0.17278 0.17287 1.00000
  Na2 Na 0.50000 0.82722 0.82713 1.00000
  Na3 Na 0.50000 0.67278 0.32713 1.00000
  Na4 Na 0.50000 0.32722 0.67287 1.00000
  Si1 Si 0.50000 0.63399 0.63405 1.00000
  Si2 Si 0.50000 0.36601 0.36595 1.00000
  Si3 Si 0.50000 0.13399 0.86595 1.00000
  Si4 Si 0.50000 0.86601 0.13405 1.00000
  Si5 Si 0.50000 0.50000 0.00000 1.00000
  Si6 Si 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.68967 0.06124 1.00000
  Pd2 Pd 0.00000 0.31033 0.93876 1.00000
  Pd3 Pd 0.00000 0.56126 0.81047 1.00000
  Pd4 Pd 0.00000 0.18967 0.43876 1.00000
  Pd5 Pd 0.00000 0.43874 0.18953 1.00000
  Pd6 Pd 0.00000 0.81033 0.56124 1.00000
  Pd7 Pd 0.00000 0.06126 0.68953 1.00000
  Pd8 Pd 0.00000 0.93874 0.31047 1.00000
  Pd9 Pd 0.00000 0.00000 0.00000 1.00000
  Pd10 Pd 0.00000 0.50000 0.50000 1.00000
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