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Cs2RbPb2I7

Alexandria ALEX

Alex-ID: agm004593293 · Space group: C2/m (#12)

Basic Information

Formula
Cs2RbPb2I7
Alex-ID
agm004593293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
645.66
ų
Cell a
6.3665
Å
Cell b
6.3665
Å
Cell c
16.5578
Å
α angle
78.88
°
β angle
78.88
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbPb2I7
Cs
2.00 · 16.7%
Rb
1.00 · 8.3%
Pb
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.0716
eV/atom
Corrected total energy
-33.8067
eV
Raw total energy
-33.8067
eV

Electronic Structure

Indirect band gap
1.7728
eV
Direct band gap
1.7731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

CsPbI3 Rb6PbI8 Cs4PbI6

Computed at

2022-06-26 13:32:08.688694

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: agm004593293).

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 agm004593293
data_agm004593293
_cell_length_a     6.36646
_cell_length_b     6.36646
_cell_length_c     16.55776
_cell_angle_alpha  78.87540
_cell_angle_beta   78.87540
_cell_angle_gamma  89.98102
_cell_volume       645.65748
_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 0.81506 0.81506 0.35580 1.00000
  Cs2 Cs 0.18494 0.18494 0.64420 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.60259 0.60259 0.79562 1.00000
  Pb2 Pb 0.39741 0.39741 0.20438 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.30395 0.30395 0.40276 1.00000
  I3 I 0.69605 0.69605 0.59724 1.00000
  I4 I 0.90394 0.40161 0.19093 1.00000
  I5 I 0.40161 0.90394 0.19093 1.00000
  I6 I 0.59839 0.09606 0.80907 1.00000
  I7 I 0.09606 0.59839 0.80907 1.00000
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