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Na5In2Pb5

Alexandria ALEX

Alex-ID: agm003374429 · Space group: C2/m (#12)

Basic Information

Formula
Na5In2Pb5
Alex-ID
agm003374429
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.12
ų
Cell a
5.5078
Å
Cell b
6.1043
Å
Cell c
12.2121
Å
α angle
106.17
°
β angle
90.00
°
γ angle
116.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5In2Pb5
Na
5.00 · 41.7%
In
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-31.9505
eV
Raw total energy
-31.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

NaIn2 NaPb3 NaPb

Computed at

2022-02-08 20:01:23.089167

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: agm003374429).

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 agm003374429
data_agm003374429
_cell_length_a     5.50782
_cell_length_b     6.10426
_cell_length_c     12.21206
_cell_angle_alpha  106.17452
_cell_angle_beta   90.00000
_cell_angle_gamma  116.81725
_cell_volume       348.11827
_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 0.00000 0.50000 1.00000
  Na2 Na 0.66793 0.33587 0.00255 1.00000
  Na3 Na 0.59610 0.19219 0.25748 1.00000
  Na4 Na 0.40390 0.80781 0.74252 1.00000
  Na5 Na 0.33207 0.66413 0.99745 1.00000
  In1 In 0.07968 0.15935 0.75719 1.00000
  In2 In 0.92032 0.84065 0.24281 1.00000
  Pb1 Pb 0.16147 0.32293 0.47927 1.00000
  Pb2 Pb 0.73951 0.47903 0.75598 1.00000
  Pb3 Pb 0.26049 0.52097 0.24402 1.00000
  Pb4 Pb 0.83853 0.67707 0.52073 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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