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CsPPbS4

Alexandria ALEX

Alex-ID: agm019247481 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsPPbS4
Alex-ID
agm019247481
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
469.43
ų
Cell a
7.3143
Å
Cell b
6.6236
Å
Cell c
10.0109
Å
α angle
90.00
°
β angle
104.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPPbS4
Cs
2.00 · 14.3%
P
2.00 · 14.3%
Pb
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.0420
eV/atom
Corrected total energy
-67.5572
eV
Raw total energy
-62.2496
eV

Electronic Structure

Indirect band gap
1.8843
eV
Direct band gap
1.8959
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1050_spg11

Decomposition

CsPPbS4

Computed at

2025-01-19 04:17:58

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: agm019247481).

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 agm019247481
data_agm019247481
_cell_length_a     7.31426
_cell_length_b     6.62362
_cell_length_c     10.01092
_cell_angle_alpha  90.00000
_cell_angle_beta   104.55453
_cell_angle_gamma  90.00000
_cell_volume       469.43350
_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 0.23532 0.25000 0.05658 1.00000
  Cs2 Cs 0.76468 0.75000 0.94342 1.00000
  P1 P 0.81999 0.25000 0.25805 1.00000
  P2 P 0.18001 0.75000 0.74195 1.00000
  Pb1 Pb 0.20838 0.25000 0.54434 1.00000
  Pb2 Pb 0.79162 0.75000 0.45566 1.00000
  S1 S 0.99289 0.50547 0.68558 1.00000
  S2 S 0.00711 0.00547 0.31442 1.00000
  S3 S 0.00711 0.49453 0.31442 1.00000
  S4 S 0.99289 0.99453 0.68558 1.00000
  S5 S 0.62779 0.25000 0.37225 1.00000
  S6 S 0.37221 0.75000 0.62775 1.00000
  S7 S 0.71646 0.25000 0.05217 1.00000
  S8 S 0.28354 0.75000 0.94783 1.00000
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