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P2S4I3

Alexandria ALEX

Alex-ID: agm003340976 · Space group: C2/c (#15)

Basic Information

Formula
P2S4I3
Alex-ID
agm003340976
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.21
ų
Cell a
8.8843
Å
Cell b
9.0115
Å
Cell c
9.0115
Å
α angle
75.26
°
β angle
109.13
°
γ angle
109.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2S4I3
P
4.00 · 22.2%
S
8.00 · 44.4%
I
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.2722
eV/atom
Corrected total energy
-68.8601
eV
Raw total energy
-63.5525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_598_spg15

Decomposition

P4S9 P4S7 I

Computed at

2022-01-30 02:02:45.255594

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: agm003340976).

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 agm003340976
data_agm003340976
_cell_length_a     8.88434
_cell_length_b     9.01150
_cell_length_c     9.01150
_cell_angle_alpha  75.26388
_cell_angle_beta   109.12850
_cell_angle_gamma  109.12851
_cell_volume       635.20902
_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 0.47977 0.15448 0.40349 1.00000
  P2 P 0.02023 0.59651 0.84552 1.00000
  P3 P 0.52023 0.84552 0.59651 1.00000
  P4 P 0.97977 0.40349 0.15448 1.00000
  S1 S 0.41203 0.92152 0.34839 1.00000
  S2 S 0.08797 0.65161 0.07848 1.00000
  S3 S 0.58797 0.07848 0.65161 1.00000
  S4 S 0.91203 0.34839 0.92152 1.00000
  S5 S 0.16133 0.29085 0.30354 1.00000
  S6 S 0.33867 0.69646 0.70915 1.00000
  S7 S 0.83867 0.70915 0.69646 1.00000
  S8 S 0.66133 0.30354 0.29085 1.00000
  I1 I 0.87785 0.99470 0.20292 1.00000
  I2 I 0.62215 0.79708 0.00530 1.00000
  I3 I 0.12215 0.00530 0.79708 1.00000
  I4 I 0.37785 0.20292 0.99470 1.00000
  I5 I 0.25000 0.48634 0.51366 1.00000
  I6 I 0.75000 0.51366 0.48634 1.00000
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