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PuScS2

Alexandria ALEX

Alex-ID: agm034779315 · Space group: Fd-3m (#227)

Basic Information

Formula
PuScS2
Alex-ID
agm034779315
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
315.43
ų
Cell a
7.6408
Å
Cell b
7.6408
Å
Cell c
7.6408
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuScS2
Pu
4.00 · 25.0%
Sc
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1617
eV/atom
Corrected total energy
-150.2604
eV
Raw total energy
-144.9527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
30.2661
Total magnetisation
22.7098
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Pu3Sc2S5 ScS

Computed at

2025-03-07 19:23:02

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: agm034779315).

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 agm034779315
data_agm034779315
_cell_length_a     7.64078
_cell_length_b     7.64078
_cell_length_c     7.64078
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       315.42679
_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 0.62500 0.12500 0.62500 1.00000
  Pu2 Pu 0.62500 0.62500 0.12500 1.00000
  Pu3 Pu 0.62500 0.62500 0.62500 1.00000
  Pu4 Pu 0.12500 0.62500 0.62500 1.00000
  Sc1 Sc 0.12500 0.12500 0.12500 1.00000
  Sc2 Sc 0.62500 0.12500 0.12500 1.00000
  Sc3 Sc 0.12500 0.62500 0.12500 1.00000
  Sc4 Sc 0.12500 0.12500 0.62500 1.00000
  S1 S 0.36890 0.36890 0.36890 1.00000
  S2 S 0.89329 0.36890 0.36890 1.00000
  S3 S 0.35671 0.88110 0.88110 1.00000
  S4 S 0.88110 0.88110 0.88110 1.00000
  S5 S 0.36890 0.36890 0.89329 1.00000
  S6 S 0.36890 0.89329 0.36890 1.00000
  S7 S 0.88110 0.35671 0.88110 1.00000
  S8 S 0.88110 0.88110 0.35671 1.00000
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