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PS2Cl

Alexandria ALEX

Alex-ID: agm005704989 · Space group: Pnna (#52)

Basic Information

Formula
PS2Cl
Alex-ID
agm005704989
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
593.29
ų
Cell a
5.4085
Å
Cell b
6.5977
Å
Cell c
16.6265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PS2Cl
P
4.00 · 25.0%
S
8.00 · 50.0%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2577
eV/atom
Formation energy
-0.5612
eV/atom
Corrected total energy
-68.6530
eV
Raw total energy
-63.3453
eV

Electronic Structure

Indirect band gap
1.7835
eV
Direct band gap
1.7835
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7706_spg52

Decomposition

P2S5 PSCl3

Computed at

2023-07-15 12:49:25.269386

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: agm005704989).

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 agm005704989
data_agm005704989
_cell_length_a     5.40848
_cell_length_b     6.59768
_cell_length_c     16.62653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.29094
_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
  P1 P 0.50000 0.25000 0.84682 1.00000
  P2 P 0.50000 0.75000 0.15318 1.00000
  P3 P 0.00000 0.25000 0.65318 1.00000
  P4 P 0.00000 0.75000 0.34682 1.00000
  S1 S 0.16896 0.02205 0.60974 1.00000
  S2 S 0.83104 0.97795 0.39026 1.00000
  S3 S 0.66896 0.47795 0.89026 1.00000
  S4 S 0.33104 0.52205 0.10974 1.00000
  S5 S 0.16896 0.52205 0.39026 1.00000
  S6 S 0.83104 0.47795 0.60974 1.00000
  S7 S 0.66896 0.97795 0.10974 1.00000
  S8 S 0.33104 0.02205 0.89026 1.00000
  Cl1 Cl 0.75000 0.59101 0.25000 1.00000
  Cl2 Cl 0.25000 0.40899 0.75000 1.00000
  Cl3 Cl 0.25000 0.90899 0.25000 1.00000
  Cl4 Cl 0.75000 0.09101 0.75000 1.00000
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