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Na2BiB2Pd5

Alexandria ALEX

Alex-ID: agm005138201 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2BiB2Pd5
Alex-ID
agm005138201
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
323.63
ų
Cell a
3.1099
Å
Cell b
10.2013
Å
Cell c
10.2013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BiB2Pd5
Na
4.00 · 20.0%
Bi
2.00 · 10.0%
B
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.2424
eV/atom
Corrected total energy
-96.5250
eV
Raw total energy
-96.5250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Na3Bi2Pd NaBPd3 BPd2

Computed at

2022-07-14 13:41:19.938629

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: agm005138201).

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 agm005138201
data_agm005138201
_cell_length_a     3.10986
_cell_length_b     10.20131
_cell_length_c     10.20131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.63290
_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 0.67969 0.17969 1.00000
  Na2 Na 0.00000 0.32031 0.82031 1.00000
  Na3 Na 0.00000 0.17969 0.32031 1.00000
  Na4 Na 0.00000 0.82031 0.67969 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.11721 0.61721 1.00000
  B2 B 0.00000 0.88279 0.38279 1.00000
  B3 B 0.00000 0.61721 0.88279 1.00000
  B4 B 0.00000 0.38279 0.11721 1.00000
  Pd1 Pd 0.50000 0.23874 0.06848 1.00000
  Pd2 Pd 0.50000 0.76126 0.93152 1.00000
  Pd3 Pd 0.50000 0.06848 0.76126 1.00000
  Pd4 Pd 0.50000 0.73874 0.43152 1.00000
  Pd5 Pd 0.50000 0.93152 0.23874 1.00000
  Pd6 Pd 0.50000 0.26126 0.56848 1.00000
  Pd7 Pd 0.50000 0.56848 0.73874 1.00000
  Pd8 Pd 0.50000 0.43152 0.26126 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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