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Na2BiPd6

Alexandria ALEX

Alex-ID: agm003505502 · Space group: P-31m (#162)

Basic Information

Formula
Na2BiPd6
Alex-ID
agm003505502
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
160.54
ų
Cell a
2.8995
Å
Cell b
7.9958
Å
Cell c
7.9958
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BiPd6
Na
2.00 · 22.2%
Bi
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-0.0121
eV/atom
Corrected total energy
-37.7852
eV
Raw total energy
-37.7852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_95_spg189

Decomposition

BiPd5 Na2BiPd3 NaPd2

Computed at

2022-02-28 16:02:43.917464

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: agm003505502).

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 agm003505502
data_agm003505502
_cell_length_a     2.89953
_cell_length_b     7.99580
_cell_length_c     7.99580
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.53973
_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 0.66667 0.33333 1.00000
  Na2 Na 0.50000 0.33333 0.66667 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.21819 0.00000 0.33741 1.00000
  Pd2 Pd 0.21819 0.66259 0.66259 1.00000
  Pd3 Pd 0.78181 0.00000 0.66259 1.00000
  Pd4 Pd 0.78181 0.66259 0.00000 1.00000
  Pd5 Pd 0.78181 0.33741 0.33741 1.00000
  Pd6 Pd 0.21819 0.33741 0.00000 1.00000
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