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Pr4Se2S3

Alexandria ALEX

Alex-ID: agm003334962 · Space group: Cmce (#64)

Basic Information

Formula
Pr4Se2S3
Alex-ID
agm003334962
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
462.67
ų
Cell a
7.9696
Å
Cell b
7.6133
Å
Cell c
8.6038
Å
α angle
90.00
°
β angle
117.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Se2S3
Pr
8.00 · 44.4%
Se
4.00 · 22.2%
S
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-2.1042
eV/atom
Corrected total energy
-114.8738
eV
Raw total energy
-110.8931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
6.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Pr5SeS4 Pr2Se3 Pr2S3

Computed at

2022-01-30 05:09:31.468558

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: agm003334962).

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 agm003334962
data_agm003334962
_cell_length_a     7.96962
_cell_length_b     7.61325
_cell_length_c     8.60376
_cell_angle_alpha  90.00000
_cell_angle_beta   117.59037
_cell_angle_gamma  90.00000
_cell_volume       462.66630
_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 0.72533 0.75000 0.95065 1.00000
  Pr2 Pr 0.77467 0.25000 0.04935 1.00000
  Pr3 Pr 0.27467 0.25000 0.04935 1.00000
  Pr4 Pr 0.22533 0.75000 0.95065 1.00000
  Pr5 Pr 0.20071 0.95812 0.40142 1.00000
  Pr6 Pr 0.79929 0.04188 0.59858 1.00000
  Pr7 Pr 0.29929 0.45812 0.59858 1.00000
  Pr8 Pr 0.70071 0.54188 0.40142 1.00000
  Se1 Se 0.10464 0.58465 0.20928 1.00000
  Se2 Se 0.89536 0.41535 0.79072 1.00000
  Se3 Se 0.39536 0.08465 0.79072 1.00000
  Se4 Se 0.60464 0.91535 0.20928 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.54067 0.75000 0.58134 1.00000
  S4 S 0.95933 0.25000 0.41866 1.00000
  S5 S 0.45933 0.25000 0.41866 1.00000
  S6 S 0.04067 0.75000 0.58134 1.00000
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