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Na2In5Pb3

Alexandria ALEX

Alex-ID: agm005604464 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2In5Pb3
Alex-ID
agm005604464
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.81
ų
Cell a
6.3889
Å
Cell b
11.5846
Å
Cell c
9.6501
Å
α angle
77.97
°
β angle
90.12
°
γ angle
56.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In5Pb3
Na
4.00 · 20.0%
In
10.00 · 50.0%
Pb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-55.9809
eV
Raw total energy
-55.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
7.0209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_98_spg15

Decomposition

NaIn2 NaPb3 In

Computed at

2023-06-25 04:29:05.356809

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: agm005604464).

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 agm005604464
data_agm005604464
_cell_length_a     6.38890
_cell_length_b     11.58459
_cell_length_c     9.65009
_cell_angle_alpha  77.96737
_cell_angle_beta   90.12108
_cell_angle_gamma  56.40904
_cell_volume       575.80959
_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 0.25000 0.62371 0.87472 1.00000
  Na2 Na 0.75000 0.37629 0.12528 1.00000
  Na3 Na 0.24843 0.12528 0.37629 1.00000
  Na4 Na 0.75157 0.87472 0.62371 1.00000
  In1 In 0.20638 0.54362 0.54362 1.00000
  In2 In 0.79362 0.45638 0.45638 1.00000
  In3 In 0.72110 0.79071 0.29416 1.00000
  In4 In 0.69403 0.29416 0.79071 1.00000
  In5 In 0.27890 0.20929 0.70584 1.00000
  In6 In 0.30597 0.70584 0.20929 1.00000
  In7 In 0.36916 0.26745 0.02019 1.00000
  In8 In 0.63084 0.73255 0.97981 1.00000
  In9 In 0.15679 0.97981 0.73255 1.00000
  In10 In 0.84321 0.02019 0.26745 1.00000
  Pb1 Pb 0.79578 0.95422 0.95422 1.00000
  Pb2 Pb 0.20422 0.04578 0.04578 1.00000
  Pb3 Pb 0.14234 0.48354 0.22676 1.00000
  Pb4 Pb 0.85766 0.51646 0.77324 1.00000
  Pb5 Pb 0.35264 0.77324 0.51646 1.00000
  Pb6 Pb 0.64736 0.22676 0.48354 1.00000
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