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Cs2PbI4

Alexandria ALEX

Alex-ID: agm096498486 · Space group: Pm (#6)

Basic Information

Formula
Cs2PbI4
Alex-ID
agm096498486
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
430.37
ų
Cell a
4.9709
Å
Cell b
9.1016
Å
Cell c
10.5454
Å
α angle
115.57
°
β angle
89.96
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PbI4
Cs
2.00 · 28.6%
Pb
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-1.1164
eV/atom
Corrected total energy
-19.4362
eV
Raw total energy
-19.4361
eV

Electronic Structure

Indirect band gap
2.3848
eV
Direct band gap
2.4427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_30_spg65

Decomposition

CsPbI3 Cs4PbI6

Computed at

2025-04-10 20:47:25

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: agm096498486).

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 agm096498486
data_agm096498486
_cell_length_a     4.97090
_cell_length_b     9.10160
_cell_length_c     10.54539
_cell_angle_alpha  115.57291
_cell_angle_beta   89.96003
_cell_angle_gamma  90.04257
_cell_volume       430.36717
_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
  Cs1 Cs 0.99886 0.05413 0.03138 1.00000
  Cs2 Cs 0.50032 0.82138 0.51987 1.00000
  Pb1 Pb 0.00002 0.52447 0.97788 1.00000
  I1 I 0.50002 0.67215 0.84834 1.00000
  I2 I 0.00083 0.85115 0.26552 1.00000
  I3 I 0.00057 0.16211 0.72498 1.00000
  I4 I 0.49938 0.41461 0.13202 1.00000
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