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CsK3(PaS3)4

Alexandria ALEX

Alex-ID: agm045292153 · Space group: Im-3 (#204)

Basic Information

Formula
CsK3(PaS3)4
Alex-ID
agm045292153
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
576.32
ų
Cell a
9.0802
Å
Cell b
9.0802
Å
Cell c
9.0802
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK3(PaS3)4
Cs
1.00 · 5.0%
K
3.00 · 15.0%
Pa
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-1.9638
eV/atom
Corrected total energy
-130.9621
eV
Raw total energy
-123.0006
eV

Electronic Structure

Indirect band gap
1.3380
eV
Direct band gap
1.3380
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_75_spg1

Decomposition

CsPaS3 KPaS3

Computed at

2025-03-09 07:35:26

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: agm045292153).

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 agm045292153
data_agm045292153
_cell_length_a     9.08019
_cell_length_b     9.08019
_cell_length_c     9.08019
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       576.31971
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  S1 S 0.77057 0.04240 0.27183 1.00000
  S2 S 0.22943 0.95760 0.72817 1.00000
  S3 S 0.77057 0.49873 0.72817 1.00000
  S4 S 0.72817 0.22943 0.95760 1.00000
  S5 S 0.04240 0.27183 0.77057 1.00000
  S6 S 0.50127 0.27183 0.22943 1.00000
  S7 S 0.27183 0.22943 0.50127 1.00000
  S8 S 0.95760 0.72817 0.22943 1.00000
  S9 S 0.22943 0.50127 0.27183 1.00000
  S10 S 0.27183 0.77057 0.04240 1.00000
  S11 S 0.49873 0.72817 0.77057 1.00000
  S12 S 0.72817 0.77057 0.49873 1.00000
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