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CsIn2PbI8

Alexandria ALEX

Alex-ID: agm004884055 · Space group: R32 (#155)

Basic Information

Formula
CsIn2PbI8
Alex-ID
agm004884055
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
601.32
ų
Cell a
7.6867
Å
Cell b
7.6867
Å
Cell c
12.5617
Å
α angle
72.18
°
β angle
72.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn2PbI8
Cs
1.00 · 8.3%
In
2.00 · 16.7%
Pb
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.6274
eV/atom
Corrected total energy
-30.0341
eV
Raw total energy
-30.0341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1746
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

CsInI4 InI2 PbI2

Computed at

2023-01-01 22:22:21.998036

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: agm004884055).

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 agm004884055
data_agm004884055
_cell_length_a     7.68671
_cell_length_b     7.68671
_cell_length_c     12.56165
_cell_angle_alpha  72.18411
_cell_angle_beta   72.18411
_cell_angle_gamma  60.00000
_cell_volume       601.32434
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74760 0.74760 0.75720 1.00000
  In2 In 0.25240 0.25240 0.24280 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  I1 I 0.66797 0.66797 0.99610 1.00000
  I2 I 0.33203 0.33203 0.00390 1.00000
  I3 I 0.58646 0.21942 0.31822 1.00000
  I4 I 0.78058 0.41354 0.68178 1.00000
  I5 I 0.12410 0.78058 0.68178 1.00000
  I6 I 0.21942 0.87590 0.31822 1.00000
  I7 I 0.87590 0.58646 0.31822 1.00000
  I8 I 0.41354 0.12410 0.68178 1.00000
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