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P3HS4

Alexandria ALEX

Alex-ID: agm006470352 · Space group: P1 (#1)

Basic Information

Formula
P3HS4
Alex-ID
agm006470352
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.15
ų
Cell a
6.6390
Å
Cell b
5.6450
Å
Cell c
7.1867
Å
α angle
73.55
°
β angle
101.73
°
γ angle
120.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3HS4
P
3.00 · 37.5%
H
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-39.6282
eV
Raw total energy
-36.9743
eV

Electronic Structure

Indirect band gap
2.3054
eV
Direct band gap
2.3446
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_100_spg121

Decomposition

P4S3 P4S7 H2S

Computed at

2024-03-04 05:06:31.169547

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: agm006470352).

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 agm006470352
data_agm006470352
_cell_length_a     6.63898
_cell_length_b     5.64501
_cell_length_c     7.18668
_cell_angle_alpha  73.55281
_cell_angle_beta   101.72805
_cell_angle_gamma  120.42683
_cell_volume       222.15458
_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 0.68153 0.38638 0.60077 1.00000
  P2 P 0.05669 0.74888 0.64007 1.00000
  P3 P 0.43612 0.82303 0.40666 1.00000
  H1 H 0.17226 0.99550 0.92738 1.00000
  S1 S 0.77852 0.15743 0.48295 1.00000
  S2 S 0.01617 0.72035 0.93212 1.00000
  S3 S 0.29025 0.57418 0.67963 1.00000
  S4 S 0.56823 0.59460 0.32983 1.00000
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