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Pr6SiSe2S3

Alexandria ALEX

Alex-ID: agm004598461 · Space group: C2/m (#12)

Basic Information

Formula
Pr6SiSe2S3
Alex-ID
agm004598461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.95
ų
Cell a
7.2989
Å
Cell b
7.2989
Å
Cell c
7.2521
Å
α angle
99.66
°
β angle
99.66
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SiSe2S3
Pr
6.00 · 50.0%
Si
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.9395
eV/atom
Corrected total energy
-76.7640
eV
Raw total energy
-74.7736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
5.7288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr8SiSe4S3 Pr4SiS3

Computed at

2022-06-29 18:56:59.474122

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: agm004598461).

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 agm004598461
data_agm004598461
_cell_length_a     7.29888
_cell_length_b     7.29888
_cell_length_c     7.25213
_cell_angle_alpha  99.66197
_cell_angle_beta   99.66197
_cell_angle_gamma  120.05808
_cell_volume       314.95393
_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 0.91380 0.59216 0.74129 1.00000
  Pr2 Pr 0.76297 0.76297 0.25576 1.00000
  Pr3 Pr 0.08620 0.40784 0.25871 1.00000
  Pr4 Pr 0.59216 0.91380 0.74129 1.00000
  Pr5 Pr 0.23703 0.23703 0.74424 1.00000
  Pr6 Pr 0.40784 0.08620 0.25871 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33305 0.66695 0.00000 1.00000
  Se2 Se 0.66695 0.33305 0.00000 1.00000
  S1 S 0.16807 0.83193 0.50000 1.00000
  S2 S 0.83193 0.16807 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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