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Pa3Se5S

Alexandria ALEX

Alex-ID: agm003563764 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Se5S
Alex-ID
agm003563764
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
536.58
ų
Cell a
7.6417
Å
Cell b
7.6417
Å
Cell c
9.9875
Å
α angle
75.65
°
β angle
75.65
°
γ angle
75.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Se5S
Pa
6.00 · 33.3%
Se
10.00 · 55.6%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-1.3548
eV/atom
Corrected total energy
-124.5393
eV
Raw total energy
-123.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
21.3417
Total magnetisation
6.0623
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

PaSe2 PaSeS

Computed at

2022-03-25 08:56:22.711677

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: agm003563764).

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 agm003563764
data_agm003563764
_cell_length_a     7.64166
_cell_length_b     7.64166
_cell_length_c     9.98752
_cell_angle_alpha  75.64786
_cell_angle_beta   75.64786
_cell_angle_gamma  75.70143
_cell_volume       536.58331
_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 0.66307 0.66307 0.83647 1.00000
  Pa2 Pa 0.70059 0.70059 0.41290 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Pa5 Pa 0.33693 0.33693 0.16353 1.00000
  Pa6 Pa 0.29941 0.29941 0.58710 1.00000
  Se1 Se 0.00755 0.37977 0.37589 1.00000
  Se2 Se 0.30167 0.69833 0.00000 1.00000
  Se3 Se 0.75751 0.75751 0.06473 1.00000
  Se4 Se 0.48632 0.48632 0.33271 1.00000
  Se5 Se 0.51368 0.51368 0.66729 1.00000
  Se6 Se 0.24249 0.24249 0.93527 1.00000
  Se7 Se 0.37977 0.00755 0.37589 1.00000
  Se8 Se 0.69833 0.30167 0.00000 1.00000
  Se9 Se 0.99245 0.62023 0.62411 1.00000
  Se10 Se 0.62023 0.99245 0.62411 1.00000
  S1 S 0.06609 0.06609 0.72312 1.00000
  S2 S 0.93391 0.93391 0.27688 1.00000
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