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Pu(Sc2C)4

Alexandria ALEX

Alex-ID: agm097635535 · Space group: Cm (#8)

Basic Information

Formula
Pu(Sc2C)4
Alex-ID
agm097635535
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.88
ų
Cell a
3.3335
Å
Cell b
9.7340
Å
Cell c
8.6981
Å
α angle
59.55
°
β angle
78.94
°
γ angle
80.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Sc2C)4
Pu
1.00 · 7.7%
Sc
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.3072
eV/atom
Corrected total energy
-105.8733
eV
Raw total energy
-105.8733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.2171
Total magnetisation
6.5017
μB

Additional Information

Prototype ID

AB4C8_787_spg8

Decomposition

Sc2C Pu

Computed at

2025-06-07 12:35:18

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: agm097635535).

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 agm097635535
data_agm097635535
_cell_length_a     3.33353
_cell_length_b     9.73400
_cell_length_c     8.69813
_cell_angle_alpha  59.55212
_cell_angle_beta   78.94420
_cell_angle_gamma  80.13057
_cell_volume       237.88168
_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 0.64635 0.88930 0.12670 1.00000
  Sc1 Sc 0.45367 0.24146 0.15866 1.00000
  Sc2 Sc 0.83468 0.55965 0.07725 1.00000
  Sc3 Sc 0.49951 0.53974 0.76820 1.00000
  Sc4 Sc 0.78983 0.22240 0.50570 1.00000
  Sc5 Sc 0.96842 0.92106 0.45096 1.00000
  Sc6 Sc 0.16340 0.54390 0.43642 1.00000
  Sc7 Sc 0.12553 0.23378 0.82253 1.00000
  Sc8 Sc 0.30392 0.92156 0.77878 1.00000
  C1 C 0.71407 0.05610 0.82371 1.00000
  C2 C 0.97105 0.39643 0.96884 1.00000
  C3 C 0.64324 0.40679 0.61379 1.00000
  C4 C 0.38634 0.06783 0.46846 1.00000
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