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Pr4Se3S

Alexandria ALEX

Alex-ID: agm012790063 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4Se3S
Alex-ID
agm012790063
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.47
ų
Cell a
13.9607
Å
Cell b
13.9607
Å
Cell c
13.9607
Å
α angle
17.45
°
β angle
17.45
°
γ angle
17.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Se3S
Pr
4.00 · 50.0%
Se
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.9733
eV/atom
Corrected total energy
-49.5213
eV
Raw total energy
-48.8578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_414_spg166

Decomposition

Pr5Se4S Pr2SeS

Computed at

2025-01-16 08:18:38

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: agm012790063).

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 agm012790063
data_agm012790063
_cell_length_a     13.96065
_cell_length_b     13.96065
_cell_length_c     13.96065
_cell_angle_alpha  17.44747
_cell_angle_beta   17.44747
_cell_angle_gamma  17.44747
_cell_volume       213.47375
_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 0.37115 0.37115 0.37115 1.00000
  Pr2 Pr 0.12481 0.12481 0.12481 1.00000
  Pr3 Pr 0.62885 0.62885 0.62885 1.00000
  Pr4 Pr 0.87519 0.87519 0.87519 1.00000
  Se1 Se 0.25174 0.25174 0.25174 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.74826 0.74826 0.74826 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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