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Pr8SiSe4S3

Alexandria ALEX

Alex-ID: agm077967992 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr8SiSe4S3
Alex-ID
agm077967992
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
425.14
ų
Cell a
8.4209
Å
Cell b
8.4209
Å
Cell c
8.4209
Å
α angle
60.30
°
β angle
60.30
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SiSe4S3
Pr
8.00 · 50.0%
Si
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.9224
eV/atom
Corrected total energy
-100.7970
eV
Raw total energy
-98.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
6.0307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Pr8SiSe4S3

Computed at

2025-01-10 04:48:17

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: agm077967992).

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 agm077967992
data_agm077967992
_cell_length_a     8.42089
_cell_length_b     8.42089
_cell_length_c     8.42089
_cell_angle_alpha  60.30315
_cell_angle_beta   60.30315
_cell_angle_gamma  60.30315
_cell_volume       425.13559
_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 0.74357 0.26724 0.74357 1.00000
  Pr2 Pr 0.25643 0.73276 0.25643 1.00000
  Pr3 Pr 0.26724 0.74357 0.74357 1.00000
  Pr4 Pr 0.73276 0.25643 0.25643 1.00000
  Pr5 Pr 0.74357 0.74357 0.26724 1.00000
  Pr6 Pr 0.25643 0.25643 0.73276 1.00000
  Pr7 Pr 0.25668 0.25668 0.25668 1.00000
  Pr8 Pr 0.74332 0.74332 0.74332 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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