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Cs(PbS)3

Alexandria ALEX

Alex-ID: agm003548869 · Space group: R-3 (#148)

Basic Information

Formula
Cs(PbS)3
Alex-ID
agm003548869
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
512.41
ų
Cell a
7.3464
Å
Cell b
7.3464
Å
Cell c
11.7551
Å
α angle
71.79
°
β angle
71.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PbS)3
Cs
2.00 · 14.3%
Pb
6.00 · 42.9%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.8460
eV/atom
Corrected total energy
-60.5710
eV
Raw total energy
-56.5902
eV

Electronic Structure

Indirect band gap
0.7895
eV
Direct band gap
1.1017
eV
DOS at Fermi level
-0.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_320_spg148

Decomposition

Cs2PbS2 PbS Pb

Computed at

2022-04-04 10:07:30.351953

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: agm003548869).

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 agm003548869
data_agm003548869
_cell_length_a     7.34641
_cell_length_b     7.34641
_cell_length_c     11.75507
_cell_angle_alpha  71.79135
_cell_angle_beta   71.79135
_cell_angle_gamma  60.00000
_cell_volume       512.41114
_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 0.33142 0.33142 0.00573 1.00000
  Cs2 Cs 0.66858 0.66858 0.99427 1.00000
  Pb1 Pb 0.45090 0.75855 0.63666 1.00000
  Pb2 Pb 0.75855 0.15388 0.63666 1.00000
  Pb3 Pb 0.15388 0.45090 0.63666 1.00000
  Pb4 Pb 0.84612 0.54910 0.36334 1.00000
  Pb5 Pb 0.24145 0.84612 0.36334 1.00000
  Pb6 Pb 0.54910 0.24145 0.36334 1.00000
  S1 S 0.27225 0.58364 0.23545 1.00000
  S2 S 0.90867 0.27225 0.23545 1.00000
  S3 S 0.58364 0.90867 0.23545 1.00000
  S4 S 0.41636 0.09133 0.76455 1.00000
  S5 S 0.09133 0.72775 0.76455 1.00000
  S6 S 0.72775 0.41636 0.76455 1.00000
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