Pr9Pu3Si8(S8I)4

Alexandria ALEX

Alex-ID: agm010657247 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pr9Pu3Si8(S8I)4

Alex-ID

agm010657247

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,366.60

Å³

Cell a

8.9479

Cell b

13.2709

Cell c

13.4657

α angle

115.62

β angle

80.70

γ angle

108.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr9Pu3Si8(S8I)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0219

eV/atom

Formation energy

-1.7552

eV/atom

Corrected total energy

-366.0076

Raw total energy

-344.7769

Electronic Structure

Indirect band gap

0.0043

Direct band gap

0.0119

DOS at Fermi level

33.7959

Total magnetisation

15.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

Pr3Si2S8I Pu2S3 PrI3 SiS2

Computed at

2024-12-08 01:49:05

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: agm010657247).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010657247
data_agm010657247
_cell_length_a     8.94789
_cell_length_b     13.27089
_cell_length_c     13.46569
_cell_angle_alpha  115.61753
_cell_angle_beta   80.70225
_cell_angle_gamma  108.52011
_cell_volume       1366.60399
_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 0.39536 0.99697 0.67998 1.00000
  Pr2 Pr 0.26907 0.87101 0.05228 1.00000
  Pr3 Pr 0.76845 0.37072 0.55312 1.00000
  Pr4 Pr 0.10523 0.50124 0.81923 1.00000
  Pr5 Pr 0.60313 0.00065 0.31951 1.00000
  Pr6 Pr 0.32993 0.32926 0.07887 1.00000
  Pr7 Pr 0.82441 0.82817 0.57665 1.00000
  Pr8 Pr 0.67366 0.67281 0.92217 1.00000
  Pr9 Pr 0.17200 0.17046 0.42296 1.00000
  Pu1 Pu 0.73022 0.13226 0.95124 1.00000
  Pu2 Pu 0.22287 0.62660 0.44571 1.00000
  Pu3 Pu 0.90061 0.49718 0.17903 1.00000
  Si1 Si 0.29313 0.61434 0.08395 1.00000
  Si2 Si 0.79215 0.11388 0.58495 1.00000
  Si3 Si 0.99366 0.67341 0.70290 1.00000
  Si4 Si 0.49608 0.17435 0.20398 1.00000
  Si5 Si 0.70833 0.38569 0.91843 1.00000
  Si6 Si 0.20493 0.88294 0.41508 1.00000
  Si7 Si 0.00554 0.32707 0.29500 1.00000
  Si8 Si 0.50688 0.82812 0.79559 1.00000
  S1 S 0.24375 0.54634 0.20613 1.00000
  S2 S 0.74557 0.04685 0.70745 1.00000
  S3 S 0.60880 0.30687 0.14630 1.00000
  S4 S 0.10222 0.80332 0.64147 1.00000
  S5 S 0.75559 0.45498 0.79700 1.00000
  S6 S 0.25390 0.95376 0.29465 1.00000
  S7 S 0.39753 0.69602 0.85487 1.00000
  S8 S 0.89732 0.19543 0.35463 1.00000
  S9 S 0.08355 0.64730 0.06351 1.00000
  S10 S 0.58393 0.14818 0.56385 1.00000
  S11 S 0.09598 0.53203 0.61506 1.00000
  S12 S 0.59786 0.03273 0.11588 1.00000
  S13 S 0.91570 0.34931 0.93736 1.00000
  S14 S 0.41168 0.84655 0.43436 1.00000
  S15 S 0.90236 0.46819 0.38067 1.00000
  S16 S 0.40620 0.97014 0.88373 1.00000
  S17 S 0.34655 0.48152 0.93564 1.00000
  S18 S 0.84204 0.98020 0.43553 1.00000
  S19 S 0.75188 0.61626 0.66432 1.00000
  S20 S 0.25507 0.11809 0.16368 1.00000
  S21 S 0.65991 0.51876 0.06827 1.00000
  S22 S 0.15535 0.01766 0.56359 1.00000
  S23 S 0.24659 0.38773 0.33644 1.00000
  S24 S 0.74772 0.88781 0.83704 1.00000
  S25 S 0.47921 0.77047 0.12079 1.00000
  S26 S 0.97825 0.26999 0.62081 1.00000
  S27 S 0.01833 0.72599 0.87352 1.00000
  S28 S 0.51688 0.22512 0.37485 1.00000
  S29 S 0.52353 0.22914 0.88176 1.00000
  S30 S 0.01815 0.72688 0.37727 1.00000
  S31 S 0.98362 0.27564 0.12409 1.00000
  S32 S 0.48010 0.77376 0.62478 1.00000
  I1 I 0.38028 0.38044 0.63145 1.00000
  I2 I 0.88196 0.88164 0.13076 1.00000
  I3 I 0.61688 0.61768 0.36872 1.00000
  I4 I 0.12012 0.12009 0.86916 1.00000

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