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PrSbS3

Alexandria ALEX

Alex-ID: agm005758733 · Space group: P2_1/c (#14)

Basic Information

Formula
PrSbS3
Alex-ID
agm005758733
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
592.53
ų
Cell a
7.1662
Å
Cell b
7.8189
Å
Cell c
10.5795
Å
α angle
91.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSbS3
Pr
4.00 · 20.0%
Sb
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.5093
eV/atom
Corrected total energy
-115.3401
eV
Raw total energy
-107.3785
eV

Electronic Structure

Indirect band gap
1.4969
eV
Direct band gap
1.5978
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5937_spg14

Decomposition

Pr8Sb2S15 Pr(SbS2)3

Computed at

2023-07-05 23:51:18.955194

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: agm005758733).

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 agm005758733
data_agm005758733
_cell_length_a     7.16622
_cell_length_b     7.81892
_cell_length_c     10.57953
_cell_angle_alpha  91.69967
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       592.53214
_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 0.77534 0.52230 0.13630 1.00000
  Pr2 Pr 0.22466 0.47770 0.86370 1.00000
  Pr3 Pr 0.27534 0.47770 0.36370 1.00000
  Pr4 Pr 0.72466 0.52230 0.63630 1.00000
  Sb1 Sb 0.30891 0.86878 0.61375 1.00000
  Sb2 Sb 0.69109 0.13122 0.38625 1.00000
  Sb3 Sb 0.80891 0.13122 0.88625 1.00000
  Sb4 Sb 0.19109 0.86878 0.11375 1.00000
  S1 S 0.00425 0.76558 0.28950 1.00000
  S2 S 0.99575 0.23442 0.71050 1.00000
  S3 S 0.50425 0.23442 0.21050 1.00000
  S4 S 0.49575 0.76558 0.78950 1.00000
  S5 S 0.52647 0.73881 0.45292 1.00000
  S6 S 0.47353 0.26119 0.54708 1.00000
  S7 S 0.02647 0.26119 0.04708 1.00000
  S8 S 0.97353 0.73881 0.95292 1.00000
  S9 S 0.11756 0.60201 0.61762 1.00000
  S10 S 0.88244 0.39799 0.38238 1.00000
  S11 S 0.61756 0.39799 0.88238 1.00000
  S12 S 0.38244 0.60201 0.11762 1.00000
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