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Pr6SiSn2S3

Alexandria ALEX

Alex-ID: agm011611291 · Space group: C2/m (#12)

Basic Information

Formula
Pr6SiSn2S3
Alex-ID
agm011611291
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.75
ų
Cell a
9.9137
Å
Cell b
9.9137
Å
Cell c
8.6707
Å
α angle
67.98
°
β angle
67.98
°
γ angle
24.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SiSn2S3
Pr
6.00 · 50.0%
Si
1.00 · 8.3%
Sn
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-1.5052
eV/atom
Corrected total energy
-72.5769
eV
Raw total energy
-70.5865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
6.1822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr4SiS3 PrSn

Computed at

2024-06-27 13:43:15.897647

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: agm011611291).

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 agm011611291
data_agm011611291
_cell_length_a     9.91371
_cell_length_b     9.91371
_cell_length_c     8.67066
_cell_angle_alpha  67.98499
_cell_angle_beta   67.98499
_cell_angle_gamma  24.85539
_cell_volume       330.75243
_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 0.33491 0.33491 0.62025 1.00000
  Pr2 Pr 0.65250 0.65250 0.83758 1.00000
  Pr3 Pr 0.66509 0.66509 0.37975 1.00000
  Pr4 Pr 0.00350 0.00350 0.25483 1.00000
  Pr5 Pr 0.99650 0.99650 0.74517 1.00000
  Pr6 Pr 0.34750 0.34750 0.16242 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.80833 0.80833 0.92495 1.00000
  Sn2 Sn 0.19167 0.19167 0.07505 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83700 0.83700 0.38937 1.00000
  S3 S 0.16300 0.16300 0.61063 1.00000
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