Navigation

HEAS Data Platform · Materials Science Database

Na3(BiPb)4

Alexandria ALEX

Alex-ID: agm003379082 · Space group: P-1 (#2)

Basic Information

Formula
Na3(BiPb)4
Alex-ID
agm003379082
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.21
ų
Cell a
3.4820
Å
Cell b
5.4918
Å
Cell c
18.6482
Å
α angle
81.96
°
β angle
79.66
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(BiPb)4
Na
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.1232
eV/atom
Corrected total energy
-35.6695
eV
Raw total energy
-35.6695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

NaBi2Pb NaBiPb Pb

Computed at

2022-02-09 05:17:31.531721

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: agm003379082).

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 agm003379082
data_agm003379082
_cell_length_a     3.48196
_cell_length_b     5.49183
_cell_length_c     18.64824
_cell_angle_alpha  81.95621
_cell_angle_beta   79.66261
_cell_angle_gamma  90.20233
_cell_volume       347.20772
_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 0.23287 0.64219 0.73021 1.00000
  Na2 Na 0.76723 0.35784 0.26976 1.00000
  Na3 Na 0.99991 0.99994 0.00011 1.00000
  Bi1 Bi 0.59161 0.55631 0.91070 1.00000
  Bi2 Bi 0.40839 0.44358 0.08934 1.00000
  Bi3 Bi 0.11444 0.81404 0.36345 1.00000
  Bi4 Bi 0.88576 0.18596 0.63651 1.00000
  Pb1 Pb 0.63171 0.10070 0.81805 1.00000
  Pb2 Pb 0.27653 0.27075 0.45398 1.00000
  Pb3 Pb 0.72356 0.72935 0.54589 1.00000
  Pb4 Pb 0.36813 0.89949 0.18200 1.00000
Get direct link