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Pr4SeS3

Alexandria ALEX

Alex-ID: agm017334913 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pr4SeS3
Alex-ID
agm017334913
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
201.85
ų
Cell a
4.1251
Å
Cell b
5.8625
Å
Cell c
8.3468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SeS3
Pr
4.00 · 50.0%
Se
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-2.2111
eV/atom
Corrected total energy
-52.6975
eV
Raw total energy
-50.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
4.2205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_668_spg6

Decomposition

Pr5SeS4 Pr2SeS

Computed at

2025-03-13 01:15:21

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: agm017334913).

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 agm017334913
data_agm017334913
_cell_length_a     4.12512
_cell_length_b     5.86250
_cell_length_c     8.34679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.85478
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.73822 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.26178 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.25045 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.74955 1.00000
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