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Na3Bi3Pd5

Alexandria ALEX

Alex-ID: agm005686912 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Na3Bi3Pd5
Alex-ID
agm005686912
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
321.75
ų
Cell a
5.4975
Å
Cell b
8.2208
Å
Cell c
8.2208
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Bi3Pd5
Na
3.00 · 27.3%
Bi
3.00 · 27.3%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.1397
eV/atom
Corrected total energy
-43.1010
eV
Raw total energy
-43.1010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

NaBiPd Na2BiPd3 BiPd

Computed at

2023-06-24 09:02:31.618983

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: agm005686912).

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 agm005686912
data_agm005686912
_cell_length_a     5.49752
_cell_length_b     8.22077
_cell_length_c     8.22077
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99996
_cell_volume       321.75299
_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 1.00000 0.39929 1.00000 1.00000
  Na2 Na 1.00000 1.00000 0.39929 1.00000
  Na3 Na 0.00000 0.60071 0.60071 1.00000
  Bi1 Bi 0.50000 0.65636 1.00000 1.00000
  Bi2 Bi 0.50000 0.34364 0.34364 1.00000
  Bi3 Bi 0.50000 1.00000 0.65636 1.00000
  Pd1 Pd 0.50000 0.66667 0.33333 1.00000
  Pd2 Pd 0.50000 0.33333 0.66667 1.00000
  Pd3 Pd 0.50000 0.30865 1.00000 1.00000
  Pd4 Pd 0.50000 0.69135 0.69135 1.00000
  Pd5 Pd 0.50000 1.00000 0.30865 1.00000
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