Navigation

HEAS Data Platform · Materials Science Database

PHS

Alexandria ALEX

Alex-ID: agm005685201 · Space group: C2 (#5)

Basic Information

Formula
PHS
Alex-ID
agm005685201
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
116.27
ų
Cell a
3.6459
Å
Cell b
5.3195
Å
Cell c
7.9674
Å
α angle
124.26
°
β angle
90.01
°
γ angle
70.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PHS
P
2.00 · 33.3%
H
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-27.1513
eV
Raw total energy
-25.8244
eV

Electronic Structure

Indirect band gap
0.4914
eV
Direct band gap
0.7370
eV
DOS at Fermi level
-0.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7570_spg2

Decomposition

P4S3 H2S P

Computed at

2023-06-17 16:13:49.769921

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: agm005685201).

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 agm005685201
data_agm005685201
_cell_length_a     3.64593
_cell_length_b     5.31947
_cell_length_c     7.96736
_cell_angle_alpha  124.26381
_cell_angle_beta   90.01387
_cell_angle_gamma  70.00542
_cell_volume       116.27242
_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 0.77458 0.84527 0.02009 1.00000
  P2 P 0.36519 0.66339 0.80249 1.00000
  H1 H 0.51965 0.32078 0.72417 1.00000
  H2 H 0.58734 0.18787 0.09848 1.00000
  S1 S 0.40737 0.76349 0.60497 1.00000
  S2 S 0.91704 0.74495 0.21749 1.00000
Get direct link