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Na4In2Pb5

Alexandria ALEX

Alex-ID: agm005642855 · Space group: P2/m (#10)

Basic Information

Formula
Na4In2Pb5
Alex-ID
agm005642855
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
323.83
ų
Cell a
3.5271
Å
Cell b
10.5143
Å
Cell c
10.1698
Å
α angle
120.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4In2Pb5
Na
4.00 · 36.4%
In
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-29.9804
eV
Raw total energy
-29.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
4.9344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_107_spg65

Decomposition

NaIn2 NaPb3 NaPb

Computed at

2023-06-24 07:47:28.773885

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: agm005642855).

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 agm005642855
data_agm005642855
_cell_length_a     3.52712
_cell_length_b     10.51434
_cell_length_c     10.16978
_cell_angle_alpha  120.83857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.82688
_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 0.50000 0.74656 0.49491 1.00000
  Na2 Na 0.50000 0.22735 0.99369 1.00000
  Na3 Na 0.50000 0.25344 0.50509 1.00000
  Na4 Na 0.50000 0.77265 0.00631 1.00000
  In1 In 0.00000 0.11226 0.67295 1.00000
  In2 In 0.00000 0.88774 0.32705 1.00000
  Pb1 Pb 0.00000 0.43679 0.31559 1.00000
  Pb2 Pb 0.00000 0.08926 0.18106 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.91074 0.81894 1.00000
  Pb5 Pb 0.00000 0.56321 0.68441 1.00000
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