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P2S4Cl

Alexandria ALEX

Alex-ID: agm003459019 · Space group: Imma (#74)

Basic Information

Formula
P2S4Cl
Alex-ID
agm003459019
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
278.60
ų
Cell a
7.2136
Å
Cell b
7.2138
Å
Cell c
7.2618
Å
α angle
102.78
°
β angle
123.45
°
γ angle
102.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2S4Cl
P
4.00 · 28.6%
S
8.00 · 57.1%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5312
eV/atom
Formation energy
-0.2033
eV/atom
Corrected total energy
-60.0125
eV
Raw total energy
-54.7049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.5872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1608_spg74

Decomposition

P4S9 PSCl3 PCl3

Computed at

2022-05-02 13:35:27.295653

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: agm003459019).

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 agm003459019
data_agm003459019
_cell_length_a     7.21364
_cell_length_b     7.21376
_cell_length_c     7.26182
_cell_angle_alpha  102.78055
_cell_angle_beta   123.44898
_cell_angle_gamma  102.85038
_cell_volume       278.59884
_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 0.62495 0.37503 0.75003 1.00000
  P2 P 0.62500 0.87491 0.24997 1.00000
  P3 P 0.62503 0.37496 0.25003 1.00000
  P4 P 0.12493 0.37501 0.74997 1.00000
  S1 S 0.89254 0.20915 0.32208 1.00000
  S2 S 0.35745 0.54071 0.17784 1.00000
  S3 S 0.88706 0.57043 0.67789 1.00000
  S4 S 0.76086 0.09961 0.65995 1.00000
  S5 S 0.43967 0.10091 0.34006 1.00000
  S6 S 0.36286 0.17962 0.82218 1.00000
  S7 S 0.48899 0.65037 0.84000 1.00000
  S8 S 0.81035 0.64900 0.15999 1.00000
  Cl1 Cl 0.21324 0.71323 0.49998 1.00000
  Cl2 Cl 0.03706 0.03706 0.00001 1.00000
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