Navigation

HEAS Data Platform · Materials Science Database

Cs2PbBr4

Alexandria ALEX

Alex-ID: agm025758635 · Space group: Immm (#71)

Basic Information

Formula
Cs2PbBr4
Alex-ID
agm025758635
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.84
ų
Cell a
9.4275
Å
Cell b
9.4275
Å
Cell c
7.8476
Å
α angle
65.43
°
β angle
114.57
°
γ angle
151.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PbBr4
Cs
2.00 · 28.6%
Pb
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-1.4196
eV/atom
Corrected total energy
-22.0501
eV
Raw total energy
-22.0501
eV

Electronic Structure

Indirect band gap
2.8335
eV
Direct band gap
2.8791
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_442_spg12

Decomposition

Cs4PbBr6 CsPbBr3

Computed at

2025-04-30 01:57:56

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: agm025758635).

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 agm025758635
data_agm025758635
_cell_length_a     9.42749
_cell_length_b     9.42749
_cell_length_c     7.84762
_cell_angle_alpha  65.43320
_cell_angle_beta   114.56680
_cell_angle_gamma  151.47797
_cell_volume       300.84375
_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 0.15431 0.84569 0.15345 1.00000
  Cs2 Cs 0.84569 0.15431 0.84655 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50002 0.49998 0.76371 1.00000
  Br2 Br 0.49998 0.50002 0.23629 1.00000
  Br3 Br 0.18233 0.81767 0.68192 1.00000
  Br4 Br 0.81767 0.18233 0.31808 1.00000
Get direct link