Navigation

HEAS Data Platform · Materials Science Database

SnPbI3

Alexandria ALEX

Alex-ID: agm002189113 · Space group: P2_1/m (#11)

Basic Information

Formula
SnPbI3
Alex-ID
agm002189113
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
407.24
ų
Cell a
4.0990
Å
Cell b
8.8285
Å
Cell c
11.8655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPbI3
Pb
2.00 · 20.0%
I
6.00 · 60.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2368
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-27.7881
eV
Raw total energy
-27.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
2.4976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

PbI2 Sn SnI2

Computed at

2018-06-10 03:40:11

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: agm002189113).

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 agm002189113
data_agm002189113
_cell_length_a     4.09897
_cell_length_b     8.82853
_cell_length_c     11.86547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.48082
_cell_volume       407.24210
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.05701 0.17400 0.25000 1.00000
  I2 I 0.94299 0.82600 0.75000 1.00000
  I3 I 0.62589 0.31459 0.58254 1.00000
  I4 I 0.37411 0.68541 0.41746 1.00000
  I5 I 0.62589 0.31459 0.91746 1.00000
  I6 I 0.37411 0.68541 0.08254 1.00000
  Sn1 Sn 0.31598 0.50080 0.75000 1.00000
  Sn2 Sn 0.68402 0.49920 0.25000 1.00000
Get direct link