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HEAS Data Platform · Materials Science Database

PS8

Alexandria ALEX

Alex-ID: agm005548552 · Space group: I4/mmm (#139)

Basic Information

Formula
PS8
Alex-ID
agm005548552
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.40
ų
Cell a
8.3401
Å
Cell b
6.5374
Å
Cell c
6.5374
Å
α angle
65.99
°
β angle
50.37
°
γ angle
50.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PS8
P
1.00 · 11.1%
S
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3887
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-39.8970
eV
Raw total energy
-34.5893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_36_spg139

Decomposition

PS9 P2S7

Computed at

2023-05-29 11:25:32.960447

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: agm005548552).

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 agm005548552
data_agm005548552
_cell_length_a     8.34013
_cell_length_b     6.53736
_cell_length_c     6.53736
_cell_angle_alpha  65.99015
_cell_angle_beta   50.36592
_cell_angle_gamma  50.36592
_cell_volume       211.40267
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.68022 1.00000 0.63955 1.00000
  S2 S 0.31978 0.00000 0.36045 1.00000
  S3 S 1.00000 0.30924 0.69076 1.00000
  S4 S 0.31978 0.36045 0.00000 1.00000
  S5 S 0.69076 0.30924 0.30924 1.00000
  S6 S 0.68022 0.63955 1.00000 1.00000
  S7 S 0.00000 0.69076 0.30924 1.00000
  S8 S 0.30924 0.69076 0.69076 1.00000
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