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Pu4Sc12S

Alexandria ALEX

Alex-ID: agm099443095 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4Sc12S
Alex-ID
agm099443095
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
419.44
ų
Cell a
9.2702
Å
Cell b
9.2702
Å
Cell c
4.8807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Sc12S
Pu
4.00 · 23.5%
Sc
12.00 · 70.6%
S
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-138.7663
eV
Raw total energy
-138.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.7427
Total magnetisation
25.4052
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Sc6S5 Pu Sc

Computed at

2025-04-21 12:10:50

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: agm099443095).

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 agm099443095
data_agm099443095
_cell_length_a     9.27025
_cell_length_b     9.27025
_cell_length_c     4.88073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.43727
_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 0.74130 0.74130 0.00000 1.00000
  Pu2 Pu 0.25870 0.74130 0.00000 1.00000
  Pu3 Pu 0.74130 0.25870 0.00000 1.00000
  Pu4 Pu 0.25870 0.25870 0.00000 1.00000
  Sc1 Sc 0.00000 0.73116 0.50000 1.00000
  Sc2 Sc 0.50000 0.74528 0.50000 1.00000
  Sc3 Sc 0.00000 0.26884 0.50000 1.00000
  Sc4 Sc 0.50000 0.25472 0.50000 1.00000
  Sc5 Sc 0.73116 0.00000 0.50000 1.00000
  Sc6 Sc 0.26884 0.00000 0.50000 1.00000
  Sc7 Sc 0.74528 0.50000 0.50000 1.00000
  Sc8 Sc 0.25472 0.50000 0.50000 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.00000 1.00000
  Sc11 Sc 0.00000 0.50000 0.00000 1.00000
  Sc12 Sc 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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