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Pu3SiS6

Alexandria ALEX

Alex-ID: agm003574151 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu3SiS6
Alex-ID
agm003574151
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
469.71
ų
Cell a
6.4949
Å
Cell b
8.6143
Å
Cell c
8.6143
Å
α angle
102.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3SiS6
Pu
6.00 · 30.0%
Si
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-1.7794
eV/atom
Corrected total energy
-181.9560
eV
Raw total energy
-173.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
48.0223
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

AB3C6_373_spg36

Decomposition

Pu2S3 SiS2 Si

Computed at

2022-04-01 22:12:31.562799

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: agm003574151).

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 agm003574151
data_agm003574151
_cell_length_a     6.49490
_cell_length_b     8.61429
_cell_length_c     8.61429
_cell_angle_alpha  102.94533
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.71176
_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
  Pu1 Pu 0.47673 0.91164 0.71721 1.00000
  Pu2 Pu 0.97673 0.71721 0.91164 1.00000
  Pu3 Pu 0.40295 0.40079 0.59921 1.00000
  Pu4 Pu 0.90295 0.59921 0.40079 1.00000
  Pu5 Pu 0.97673 0.08836 0.28279 1.00000
  Pu6 Pu 0.47673 0.28279 0.08836 1.00000
  Si1 Si 0.03129 0.19560 0.80440 1.00000
  Si2 Si 0.53129 0.80440 0.19560 1.00000
  S1 S 0.19120 0.68458 0.63567 1.00000
  S2 S 0.69120 0.63567 0.68458 1.00000
  S3 S 0.18096 0.41911 0.89923 1.00000
  S4 S 0.68096 0.89923 0.41911 1.00000
  S5 S 0.15103 0.04482 0.95518 1.00000
  S6 S 0.70230 0.21043 0.78957 1.00000
  S7 S 0.20230 0.78957 0.21043 1.00000
  S8 S 0.65103 0.95518 0.04482 1.00000
  S9 S 0.18096 0.10077 0.58089 1.00000
  S10 S 0.68096 0.58089 0.10077 1.00000
  S11 S 0.19120 0.36433 0.31542 1.00000
  S12 S 0.69120 0.31542 0.36433 1.00000
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