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Pa4SeS6

Alexandria ALEX

Alex-ID: agm003661799 · Space group: P-6m2 (#187)

Basic Information

Formula
Pa4SeS6
Alex-ID
agm003661799
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
232.95
ų
Cell a
3.8309
Å
Cell b
8.3795
Å
Cell c
8.3795
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4SeS6
Pa
4.00 · 36.4%
Se
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.9604
eV/atom
Corrected total energy
-87.8145
eV
Raw total energy
-83.8337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8524
Total magnetisation
2.8540
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

PaS2 Pa2S3 PaSeS

Computed at

2022-04-08 13:41:33.643661

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: agm003661799).

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 agm003661799
data_agm003661799
_cell_length_a     3.83087
_cell_length_b     8.37947
_cell_length_c     8.37947
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.94924
_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 0.50000 0.82161 0.64321 1.00000
  Pa2 Pa 0.50000 0.35679 0.17839 1.00000
  Pa3 Pa 0.50000 0.82161 0.17839 1.00000
  Pa4 Pa 0.00000 0.33333 0.66667 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.54082 0.08164 1.00000
  S2 S 0.50000 0.60767 0.80384 1.00000
  S3 S 0.00000 0.54082 0.45918 1.00000
  S4 S 0.00000 0.91836 0.45918 1.00000
  S5 S 0.50000 0.19616 0.80384 1.00000
  S6 S 0.50000 0.19616 0.39233 1.00000
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