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Na(Bi2Pd)4

Alexandria ALEX

Alex-ID: agm098013256 · Space group: Pm (#6)

Basic Information

Formula
Na(Bi2Pd)4
Alex-ID
agm098013256
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
355.93
ų
Cell a
4.4958
Å
Cell b
9.4616
Å
Cell c
9.2077
Å
α angle
65.33
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Bi2Pd)4
Na
1.00 · 7.7%
Bi
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-55.3774
eV
Raw total energy
-55.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_905_spg1

Decomposition

Bi2Pd Na3Bi2Pd

Computed at

2025-06-17 00:35:12

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: agm098013256).

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 agm098013256
data_agm098013256
_cell_length_a     4.49583
_cell_length_b     9.46161
_cell_length_c     9.20772
_cell_angle_alpha  65.33241
_cell_angle_beta   89.98698
_cell_angle_gamma  89.99518
_cell_volume       355.93337
_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 0.30711 0.05536 0.94190 1.00000
  Bi1 Bi 0.80768 0.19440 0.26231 1.00000
  Bi2 Bi 0.80753 0.74606 0.18981 1.00000
  Bi3 Bi 0.80782 0.56192 0.59623 1.00000
  Bi4 Bi 0.80773 0.18142 0.61901 1.00000
  Bi5 Bi 0.30776 0.92940 0.34182 1.00000
  Bi6 Bi 0.30776 0.47350 0.28201 1.00000
  Bi7 Bi 0.30803 0.41768 0.91241 1.00000
  Bi8 Bi 0.30752 0.78053 0.76484 1.00000
  Pd1 Pd 0.80748 0.88003 0.86667 1.00000
  Pd2 Pd 0.80804 0.52511 0.04873 1.00000
  Pd3 Pd 0.30780 0.36502 0.62358 1.00000
  Pd4 Pd 0.80774 0.88957 0.55069 1.00000
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