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NaBi6Pd5

Alexandria ALEX

Alex-ID: agm003677580 · Space group: C2/m (#12)

Basic Information

Formula
NaBi6Pd5
Alex-ID
agm003677580
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.20
ų
Cell a
7.9806
Å
Cell b
6.5188
Å
Cell c
6.6454
Å
α angle
60.63
°
β angle
82.10
°
γ angle
73.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi6Pd5
Na
1.00 · 8.3%
Bi
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.2217
eV/atom
Corrected total energy
-53.2298
eV
Raw total energy
-53.2298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Bi2Pd Na3Bi2Pd BiPd

Computed at

2022-04-09 23:42:59.292129

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: agm003677580).

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 agm003677580
data_agm003677580
_cell_length_a     7.98063
_cell_length_b     6.51878
_cell_length_c     6.64538
_cell_angle_alpha  60.62824
_cell_angle_beta   82.09609
_cell_angle_gamma  73.71798
_cell_volume       289.19520
_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
  Bi1 Bi 0.71040 0.09957 0.38769 1.00000
  Bi2 Bi 0.28960 0.51274 0.38769 1.00000
  Bi3 Bi 0.22745 0.31791 0.00000 1.00000
  Bi4 Bi 0.77255 0.68209 1.00000 1.00000
  Bi5 Bi 0.71040 0.48726 0.61231 1.00000
  Bi6 Bi 0.28960 0.90043 0.61231 1.00000
  Pd1 Pd 0.50000 0.12139 0.75722 1.00000
  Pd2 Pd 1.00000 0.30168 0.39664 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69832 0.60336 1.00000
  Pd5 Pd 0.50000 0.87861 0.24278 1.00000
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