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Na2In3Pb5

Alexandria ALEX

Alex-ID: agm005605985 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2In3Pb5
Alex-ID
agm005605985
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.41
ų
Cell a
6.4230
Å
Cell b
9.7849
Å
Cell c
9.7848
Å
α angle
102.90
°
β angle
89.68
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In3Pb5
Na
4.00 · 20.0%
In
6.00 · 30.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-59.5728
eV
Raw total energy
-59.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
8.1895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_174_spg2

Decomposition

NaIn2 NaPb3 In

Computed at

2023-06-24 22:04:36.267060

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: agm005605985).

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 agm005605985
data_agm005605985
_cell_length_a     6.42298
_cell_length_b     9.78488
_cell_length_c     9.78485
_cell_angle_alpha  102.90123
_cell_angle_beta   89.67969
_cell_angle_gamma  89.67885
_cell_volume       599.41085
_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 0.87974 0.62584 0.12744 1.00000
  Na2 Na 0.37974 0.12744 0.62584 1.00000
  Na3 Na 0.12026 0.37416 0.87256 1.00000
  Na4 Na 0.62026 0.87256 0.37416 1.00000
  In1 In 0.62327 0.47910 0.76860 1.00000
  In2 In 0.12328 0.76859 0.47909 1.00000
  In3 In 0.37673 0.52090 0.23140 1.00000
  In4 In 0.87672 0.23141 0.52091 1.00000
  In5 In 0.25000 0.04109 0.95891 1.00000
  In6 In 0.75000 0.95891 0.04109 1.00000
  Pb1 Pb 0.61308 0.27191 0.97393 1.00000
  Pb2 Pb 0.11307 0.97394 0.27192 1.00000
  Pb3 Pb 0.38692 0.72809 0.02607 1.00000
  Pb4 Pb 0.88693 0.02606 0.72808 1.00000
  Pb5 Pb 0.99074 0.70765 0.79761 1.00000
  Pb6 Pb 0.00926 0.29235 0.20239 1.00000
  Pb7 Pb 0.75000 0.54155 0.45845 1.00000
  Pb8 Pb 0.25000 0.45845 0.54155 1.00000
  Pb9 Pb 0.50926 0.20239 0.29235 1.00000
  Pb10 Pb 0.49074 0.79761 0.70765 1.00000
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