Na5(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm005680892 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Na5(Bi2Pb)2

Alex-ID

agm005680892

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

680.30

Å³

Cell a

4.9064

Cell b

7.6960

Cell c

18.0168

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(Bi2Pb)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0711

eV/atom

Formation energy

-0.1941

eV/atom

Corrected total energy

-63.3416

Raw total energy

-63.3416

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.4754

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_650_spg55

Decomposition

Na3Bi NaPb3 NaBi

Computed at

2023-06-22 06:01:07.966023

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: agm005680892).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005680892
data_agm005680892
_cell_length_a     4.90636
_cell_length_b     7.69602
_cell_length_c     18.01676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       680.30285
_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 0.10747 0.58428 1.00000
  Na2 Na 1.00000 0.89253 0.41572 1.00000
  Na3 Na 0.00000 0.39253 0.08428 1.00000
  Na4 Na 1.00000 0.60747 0.91572 1.00000
  Na5 Na 1.00000 0.18818 0.81362 1.00000
  Na6 Na 0.00000 0.81182 0.18638 1.00000
  Na7 Na 1.00000 0.31182 0.31362 1.00000
  Na8 Na 0.00000 0.68818 0.68638 1.00000
  Na9 Na 0.00000 0.00000 0.00000 1.00000
  Na10 Na 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.30512 0.95706 1.00000
  Bi2 Bi 0.50000 0.69488 0.04294 1.00000
  Bi3 Bi 0.50000 0.19488 0.45706 1.00000
  Bi4 Bi 0.50000 0.80512 0.54294 1.00000
  Bi5 Bi 0.50000 0.39633 0.62837 1.00000
  Bi6 Bi 0.50000 0.60367 0.37163 1.00000
  Bi7 Bi 0.50000 0.10367 0.12837 1.00000
  Bi8 Bi 0.50000 0.89633 0.87163 1.00000
  Pb1 Pb 0.50000 0.01582 0.70083 1.00000
  Pb2 Pb 0.50000 0.98418 0.29917 1.00000
  Pb3 Pb 0.50000 0.48418 0.20083 1.00000
  Pb4 Pb 0.50000 0.51582 0.79917 1.00000

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