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NaSnPbI6

Alexandria ALEX

Alex-ID: agm005102406 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaSnPbI6
Alex-ID
agm005102406
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
795.63
ų
Cell a
7.4907
Å
Cell b
7.4907
Å
Cell c
14.1797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnPbI6
Na
2.00 · 11.1%
Sn
2.00 · 11.1%
Pb
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.6032
eV/atom
Corrected total energy
-47.5198
eV
Raw total energy
-47.5198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Na2SnI4 SnI4 PbI2

Computed at

2022-08-09 05:26:06.469526

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: agm005102406).

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 agm005102406
data_agm005102406
_cell_length_a     7.49069
_cell_length_b     7.49069
_cell_length_c     14.17967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       795.62684
_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 0.50000 0.83315 1.00000
  Na2 Na 0.00000 0.00000 0.33315 1.00000
  Sn1 Sn 0.50000 0.50000 0.16660 1.00000
  Sn2 Sn 0.00000 0.00000 0.66660 1.00000
  Pb1 Pb 0.50000 0.50000 0.50088 1.00000
  Pb2 Pb 0.00000 0.00000 0.00088 1.00000
  I1 I 0.19454 0.80546 0.50722 1.00000
  I2 I 0.80546 0.19454 0.50722 1.00000
  I3 I 0.30546 0.30546 0.00722 1.00000
  I4 I 0.69454 0.69454 0.00722 1.00000
  I5 I 0.20992 0.79008 0.16729 1.00000
  I6 I 0.79008 0.20992 0.16729 1.00000
  I7 I 0.29008 0.29008 0.66729 1.00000
  I8 I 0.70992 0.70992 0.66729 1.00000
  I9 I 0.80582 0.19418 0.82518 1.00000
  I10 I 0.19418 0.80582 0.82518 1.00000
  I11 I 0.69418 0.69418 0.32518 1.00000
  I12 I 0.30582 0.30582 0.32518 1.00000
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