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Pr(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674093 · Space group: P-1 (#2)

Basic Information

Formula
Pr(S3Cl)2
Alex-ID
agm005674093
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.08
ų
Cell a
4.3033
Å
Cell b
7.6138
Å
Cell c
9.2213
Å
α angle
110.82
°
β angle
92.37
°
γ angle
90.41
°

Composition

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

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-1.2147
eV/atom
Corrected total energy
-42.9889
eV
Raw total energy
-39.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1329
eV
DOS at Fermi level
4.0536
Total magnetisation
0.2908
μB

Additional Information

Prototype ID

AB2C6_3188_spg12

Decomposition

PrS18 PrCl3

Computed at

2023-07-09 17:16:16.548215

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: agm005674093).

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 agm005674093
data_agm005674093
_cell_length_a     4.30330
_cell_length_b     7.61379
_cell_length_c     9.22133
_cell_angle_alpha  110.81991
_cell_angle_beta   92.37386
_cell_angle_gamma  90.41105
_cell_volume       282.08343
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88589 0.49667 0.28679 1.00000
  S2 S 0.11411 0.50333 0.71321 1.00000
  S3 S 0.91040 0.73535 0.68367 1.00000
  S4 S 0.89774 0.27676 0.56049 1.00000
  S5 S 0.10226 0.72324 0.43951 1.00000
  S6 S 0.08960 0.26465 0.31633 1.00000
  Cl1 Cl 0.50038 0.81504 0.07791 1.00000
  Cl2 Cl 0.49962 0.18496 0.92209 1.00000
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