Navigation

HEAS Data Platform · Materials Science Database

Cs2PbCl4

Alexandria ALEX

Alex-ID: agm096434752 · Space group: Cm (#8)

Basic Information

Formula
Cs2PbCl4
Alex-ID
agm096434752
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
289.68
ų
Cell a
4.5170
Å
Cell b
8.5297
Å
Cell c
8.7264
Å
α angle
115.08
°
β angle
104.89
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PbCl4
Cs
2.00 · 28.6%
Pb
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-1.9627
eV/atom
Corrected total energy
-24.1754
eV
Raw total energy
-24.1754
eV

Electronic Structure

Indirect band gap
3.4079
eV
Direct band gap
3.5421
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Cs4PbCl6 CsPbCl3

Computed at

2025-04-10 16:53:59

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: agm096434752).

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 agm096434752
data_agm096434752
_cell_length_a     4.51701
_cell_length_b     8.52974
_cell_length_c     8.72641
_cell_angle_alpha  115.07767
_cell_angle_beta   104.89312
_cell_angle_gamma  74.73057
_cell_volume       289.67937
_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 0.77088 0.90784 0.87858 1.00000
  Cs2 Cs 0.42579 0.18588 0.46467 1.00000
  Pb1 Pb 0.07100 0.48478 0.05509 1.00000
  Cl1 Cl 0.43255 0.56729 0.86195 1.00000
  Cl2 Cl 0.99344 0.84825 0.26014 1.00000
  Cl3 Cl 0.09364 0.14953 0.76550 1.00000
  Cl4 Cl 0.71269 0.35643 0.21406 1.00000
Get direct link