Navigation

HEAS Data Platform · Materials Science Database

Pa2SiS

Alexandria ALEX

Alex-ID: agm005671126 · Space group: C2/c (#15)

Basic Information

Formula
Pa2SiS
Alex-ID
agm005671126
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
359.97
ų
Cell a
6.8206
Å
Cell b
6.9809
Å
Cell c
8.9644
Å
α angle
105.06
°
β angle
104.35
°
γ angle
109.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2SiS
Pa
8.00 · 50.0%
Si
4.00 · 25.0%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.1922
eV/atom
Corrected total energy
-133.2667
eV
Raw total energy
-130.6128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
17.8624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Pa6SiS5 Pa5Si4 PaSi2

Computed at

2023-07-13 13:09:40.264408

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: agm005671126).

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 agm005671126
data_agm005671126
_cell_length_a     6.82062
_cell_length_b     6.98094
_cell_length_c     8.96443
_cell_angle_alpha  105.05855
_cell_angle_beta   104.34844
_cell_angle_gamma  109.91180
_cell_volume       359.97197
_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
  Pa1 Pa 0.69779 0.44218 0.87514 1.00000
  Pa2 Pa 0.17736 0.93296 0.87514 1.00000
  Pa3 Pa 0.30221 0.55782 0.12486 1.00000
  Pa4 Pa 0.82264 0.06704 0.12486 1.00000
  Pa5 Pa 0.94005 0.68524 0.37475 1.00000
  Pa6 Pa 0.56529 0.81049 0.62525 1.00000
  Pa7 Pa 0.05995 0.31476 0.62525 1.00000
  Pa8 Pa 0.43471 0.18951 0.37475 1.00000
  Si1 Si 0.31400 0.06400 0.62800 1.00000
  Si2 Si 0.56097 0.31097 0.12194 1.00000
  Si3 Si 0.68600 0.93600 0.37200 1.00000
  Si4 Si 0.43903 0.68903 0.87806 1.00000
  S1 S 0.93511 0.18511 0.87022 1.00000
  S2 S 0.06489 0.81489 0.12978 1.00000
  S3 S 0.18990 0.43990 0.37981 1.00000
  S4 S 0.81010 0.56010 0.62019 1.00000
Get direct link