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Pr4Se3S2

Alexandria ALEX

Alex-ID: agm005659437 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Se3S2
Alex-ID
agm005659437
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.71
ų
Cell a
3.9686
Å
Cell b
5.5572
Å
Cell c
12.4609
Å
α angle
96.67
°
β angle
90.00
°
γ angle
110.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Se3S2
Pr
4.00 · 44.4%
Se
3.00 · 33.3%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-1.9686
eV/atom
Corrected total energy
-55.5798
eV
Raw total energy
-54.2529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
4.3623
Total magnetisation
0.6884
μB

Additional Information

Prototype ID

A2B3C4_626_spg12

Decomposition

Pr5SeS4 Pr2Se3 Pr2S3

Computed at

2023-06-29 00:50:44.710125

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: agm005659437).

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 agm005659437
data_agm005659437
_cell_length_a     3.96859
_cell_length_b     5.55723
_cell_length_c     12.46089
_cell_angle_alpha  96.67445
_cell_angle_beta   89.99985
_cell_angle_gamma  110.92016
_cell_volume       254.70581
_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 0.59058 0.18116 0.16528 1.00000
  Pr2 Pr 0.11826 0.23651 0.61767 1.00000
  Pr3 Pr 0.88174 0.76349 0.38233 1.00000
  Pr4 Pr 0.40942 0.81884 0.83472 1.00000
  Se1 Se 0.39414 0.78828 0.58874 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.60586 0.21172 0.41126 1.00000
  S1 S 0.30517 0.61034 0.21964 1.00000
  S2 S 0.69483 0.38966 0.78036 1.00000
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