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Pr2SbS3

Alexandria ALEX

Alex-ID: agm017135948 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2SbS3
Alex-ID
agm017135948
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
144.60
ų
Cell a
4.0552
Å
Cell b
4.0552
Å
Cell c
8.7929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SbS3
Pr
2.00 · 33.3%
Sb
1.00 · 16.7%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-1.8962
eV/atom
Corrected total energy
-37.4499
eV
Raw total energy
-35.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2104_spg6

Decomposition

Pr2S3 Sb

Computed at

2025-04-14 08:56:05

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: agm017135948).

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 agm017135948
data_agm017135948
_cell_length_a     4.05520
_cell_length_b     4.05520
_cell_length_c     8.79287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.59589
_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 0.50000 0.00000 0.70373 1.00000
  Pr2 Pr 0.00000 0.50000 0.29627 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.36998 1.00000
  S2 S 0.00000 0.50000 0.63002 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
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