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Cs4PaS5

Alexandria ALEX

Alex-ID: agm003660103 · Space group: I4 (#79)

Basic Information

Formula
Cs4PaS5
Alex-ID
agm003660103
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
405.65
ų
Cell a
7.1085
Å
Cell b
8.3485
Å
Cell c
8.3485
Å
α angle
79.56
°
β angle
64.80
°
γ angle
64.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PaS5
Cs
4.00 · 40.0%
Pa
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-1.6010
eV/atom
Corrected total energy
-49.5717
eV
Raw total energy
-46.2544
eV

Electronic Structure

Indirect band gap
0.3498
eV
Direct band gap
0.3618
eV
DOS at Fermi level
1.9482
Total magnetisation
1.0302
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Cs3PaS4 CsS

Computed at

2022-04-26 10:46:47.144290

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: agm003660103).

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 agm003660103
data_agm003660103
_cell_length_a     7.10853
_cell_length_b     8.34852
_cell_length_c     8.34852
_cell_angle_alpha  79.55735
_cell_angle_beta   64.80274
_cell_angle_gamma  64.80274
_cell_volume       405.64763
_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 0.41867 0.38798 0.79194 1.00000
  Cs2 Cs 0.80665 0.79194 0.61202 1.00000
  Cs3 Cs 0.21061 0.20806 0.38798 1.00000
  Cs4 Cs 0.59859 0.61202 0.20806 1.00000
  Pa1 Pa 0.05490 1.00000 0.00000 1.00000
  S1 S 0.92750 0.30449 0.84453 1.00000
  S2 S 0.23199 0.84453 0.69551 1.00000
  S3 S 0.77203 0.15547 0.30449 1.00000
  S4 S 0.07652 0.69551 0.15547 1.00000
  S5 S 0.41285 0.00000 1.00000 1.00000
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