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SrPbI4

Alexandria ALEX

Alex-ID: agm002189485 · Space group: C2/m (#12)

Basic Information

Formula
SrPbI4
Alex-ID
agm002189485
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.81
ų
Cell a
4.7503
Å
Cell b
8.2416
Å
Cell c
8.9238
Å
α angle
117.17
°
β angle
105.32
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPbI4
Pb
1.00 · 16.7%
I
4.00 · 66.7%
Sr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1792
eV/atom
Corrected total energy
-18.6733
eV
Raw total energy
-18.6733
eV

Electronic Structure

Indirect band gap
2.8445
eV
Direct band gap
2.9897
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_123_spg12

Decomposition

SrPbI4

Computed at

2018-05-26 06:46:46

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: agm002189485).

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 agm002189485
data_agm002189485
_cell_length_a     4.75030
_cell_length_b     8.24161
_cell_length_c     8.92380
_cell_angle_alpha  117.16554
_cell_angle_beta   105.31619
_cell_angle_gamma  90.00917
_cell_volume       296.80659
_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 0.00077 0.99735 0.99894 1.00000
  I1 I 0.61995 0.95189 0.23892 1.00000
  I2 I 0.12004 0.44586 0.23879 1.00000
  I3 I 0.38168 0.04228 0.75854 1.00000
  I4 I 0.88164 0.54868 0.75877 1.00000
  Sr1 Sr 0.50074 0.49705 0.99859 1.00000
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