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Cs2PbI

Alexandria ALEX

Alex-ID: agm005496643 · Space group: I-42d (#122)

Basic Information

Formula
Cs2PbI
Alex-ID
agm005496643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
582.76
ų
Cell a
9.1254
Å
Cell b
9.1254
Å
Cell c
9.1254
Å
α angle
111.56
°
β angle
111.56
°
γ angle
105.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PbI
Cs
4.00 · 50.0%
Pb
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4605
eV/atom
Formation energy
-0.4416
eV/atom
Corrected total energy
-17.4754
eV
Raw total energy
-17.4754
eV

Electronic Structure

Indirect band gap
0.3548
eV
Direct band gap
0.4170
eV
DOS at Fermi level
1.5718
Total magnetisation
6.0653
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

CsPb CsI

Computed at

2023-03-18 23:27:26.308612

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: agm005496643).

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 agm005496643
data_agm005496643
_cell_length_a     9.12545
_cell_length_b     9.12545
_cell_length_c     9.12545
_cell_angle_alpha  111.55650
_cell_angle_beta   111.55650
_cell_angle_gamma  105.37663
_cell_volume       582.75952
_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 0.85613 0.37500 0.98113 1.00000
  Cs2 Cs 0.39387 0.87500 0.01887 1.00000
  Cs3 Cs 0.12500 0.14387 0.51887 1.00000
  Cs4 Cs 0.62500 0.60613 0.48113 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
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