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Pr5Se4S

Alexandria ALEX

Alex-ID: agm059828086 · Space group: Immm (#71)

Basic Information

Formula
Pr5Se4S
Alex-ID
agm059828086
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.57
ų
Cell a
11.1727
Å
Cell b
11.1727
Å
Cell c
11.1727
Å
α angle
158.06
°
β angle
148.92
°
γ angle
38.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Se4S
Pr
5.00 · 50.0%
Se
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.9366
eV/atom
Corrected total energy
-61.3751
eV
Raw total energy
-60.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Pr5Se4S

Computed at

2025-01-25 08:09:58

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: agm059828086).

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 agm059828086
data_agm059828086
_cell_length_a     11.17272
_cell_length_b     11.17272
_cell_length_c     11.17272
_cell_angle_alpha  158.06401
_cell_angle_beta   148.92075
_cell_angle_gamma  38.36656
_cell_volume       268.56844
_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 0.09413 0.09413 0.00000 1.00000
  Pr2 Pr 0.29891 0.29891 0.00000 1.00000
  Pr3 Pr 0.70109 0.70109 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.90587 0.90587 0.00000 1.00000
  Se1 Se 0.39953 0.89953 0.50000 1.00000
  Se2 Se 0.80267 0.30267 0.50000 1.00000
  Se3 Se 0.19733 0.69733 0.50000 1.00000
  Se4 Se 0.60047 0.10047 0.50000 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
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