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Cs2PbI6Br

Alexandria ALEX

Alex-ID: agm004476144 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2PbI6Br
Alex-ID
agm004476144
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
517.64
ų
Cell a
9.3429
Å
Cell b
9.3429
Å
Cell c
8.8775
Å
α angle
58.25
°
β angle
58.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PbI6Br
Pb
1.00 · 10.0%
Cs
2.00 · 20.0%
I
6.00 · 60.0%
Br
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-0.7111
eV/atom
Corrected total energy
-23.5058
eV
Raw total energy
-23.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

CsPbI3 CsI3 CsPbBr3 PbI2

Computed at

2017-08-30 15:30:35

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: agm004476144).

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 agm004476144
data_agm004476144
_cell_length_a     9.34292
_cell_length_b     9.34292
_cell_length_c     8.87754
_cell_angle_alpha  58.25017
_cell_angle_beta   58.25017
_cell_angle_gamma  90.00000
_cell_volume       517.63603
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  I1 I 0.26604 0.26604 0.46792 1.00000
  I2 I 0.73396 0.73396 0.53208 1.00000
  I3 I 0.23179 0.23179 0.00000 1.00000
  I4 I 0.76821 0.76821 0.00000 1.00000
  I5 I 0.76821 0.23179 0.00000 1.00000
  I6 I 0.23179 0.76821 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
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