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Pa(S3Cl)2

Alexandria ALEX

Alex-ID: agm097220645 · Space group: P1 (#1)

Basic Information

Formula
Pa(S3Cl)2
Alex-ID
agm097220645
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.25
ų
Cell a
5.1987
Å
Cell b
5.1805
Å
Cell c
11.5696
Å
α angle
75.47
°
β angle
78.33
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(S3Cl)2
Pa
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
-1.1476
eV/atom
Corrected total energy
-47.0998
eV
Raw total energy
-43.1190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
1.4037
Total magnetisation
0.9188
μB

Additional Information

Prototype ID

AB2C6_6312_spg1

Decomposition

PaS4 PaCl5 PaS18

Computed at

2025-04-07 07:32:57

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: agm097220645).

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 agm097220645
data_agm097220645
_cell_length_a     5.19874
_cell_length_b     5.18055
_cell_length_c     11.56963
_cell_angle_alpha  75.47016
_cell_angle_beta   78.33013
_cell_angle_gamma  88.82517
_cell_volume       295.24584
_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 0.29743 0.40352 0.73432 1.00000
  S1 S 0.38652 0.66529 0.18599 1.00000
  S2 S 0.49937 0.55884 0.46605 1.00000
  S3 S 0.30630 0.91560 0.71197 1.00000
  S4 S 0.73522 0.58454 0.20200 1.00000
  S5 S 0.80927 0.41632 0.70591 1.00000
  S6 S 0.17783 0.63273 0.40651 1.00000
  Cl1 Cl 0.19762 0.27573 0.96481 1.00000
  Cl2 Cl 0.09044 0.04744 0.37244 1.00000
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