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Cs2PaSCl5

Alexandria ALEX

Alex-ID: agm005167974 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Cs2PaSCl5
Alex-ID
agm005167974
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
329.81
ų
Cell a
7.8164
Å
Cell b
7.8164
Å
Cell c
7.8164
Å
α angle
87.47
°
β angle
121.47
°
γ angle
121.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaSCl5
Cs
2.00 · 22.2%
Pa
1.00 · 11.1%
S
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3227
eV/atom
Corrected total energy
-42.5098
eV
Raw total energy
-41.8464
eV

Electronic Structure

Indirect band gap
2.0034
eV
Direct band gap
2.0034
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1048
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Cs2PaSCl5

Computed at

2023-01-19 13:52:59.423424

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: agm005167974).

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 agm005167974
data_agm005167974
_cell_length_a     7.81635
_cell_length_b     7.81635
_cell_length_c     7.81635
_cell_angle_alpha  87.46807
_cell_angle_beta   121.47242
_cell_angle_gamma  121.47242
_cell_volume       329.80884
_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 0.50000 0.25006 0.75006 1.00000
  Cs2 Cs 0.50000 0.75006 0.25006 1.00000
  Pa1 Pa 0.00000 0.99054 0.99054 1.00000
  S1 S 0.00000 0.77539 0.77539 1.00000
  Cl1 Cl 0.48470 0.24444 0.24444 1.00000
  Cl2 Cl 0.51530 0.75974 0.75974 1.00000
  Cl3 Cl 0.00000 0.75974 0.24444 1.00000
  Cl4 Cl 0.00000 0.24444 0.75974 1.00000
  Cl5 Cl 1.00000 0.22563 0.22563 1.00000
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