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NaBi(PdPb2)2

Alexandria ALEX

Alex-ID: agm004773170 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaBi(PdPb2)2
Alex-ID
agm004773170
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.73
ų
Cell a
4.6426
Å
Cell b
4.6426
Å
Cell c
10.8904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi(PdPb2)2
Na
1.00 · 12.5%
Bi
1.00 · 12.5%
Pd
2.00 · 25.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
-0.0274
eV/atom
Corrected total energy
-30.6381
eV
Raw total energy
-30.6381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
4.1871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

PdPb2 NaBi

Computed at

2023-01-26 15:40:39.440110

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: agm004773170).

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 agm004773170
data_agm004773170
_cell_length_a     4.64260
_cell_length_b     4.64260
_cell_length_c     10.89041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.72930
_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 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.38006 1.00000
  Pd2 Pd 0.50000 0.50000 0.61994 1.00000
  Pb1 Pb 0.00000 0.50000 0.23474 1.00000
  Pb2 Pb 0.50000 0.00000 0.76526 1.00000
  Pb3 Pb 0.50000 0.00000 0.23474 1.00000
  Pb4 Pb 0.00000 0.50000 0.76526 1.00000
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