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HEAS Data Platform · Materials Science Database

Pu4Sc5

Alexandria ALEX

Alex-ID: agm009935313 · Space group: P-1 (#2)

Basic Information

Formula
Pu4Sc5
Alex-ID
agm009935313
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.03
ų
Cell a
5.9431
Å
Cell b
5.9866
Å
Cell c
5.8356
Å
α angle
96.21
°
β angle
84.63
°
γ angle
86.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Sc5
Pu
4.00 · 44.4%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
0.0407
eV/atom
Corrected total energy
-88.6190
eV
Raw total energy
-88.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
19.5936
Total magnetisation
0.3608
μB

Additional Information

Prototype ID

A4B5_433_spg12

Decomposition

Sc Pu

Computed at

2024-04-06 14:58:32

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: agm009935313).

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 agm009935313
data_agm009935313
_cell_length_a     5.94306
_cell_length_b     5.98660
_cell_length_c     5.83559
_cell_angle_alpha  96.21263
_cell_angle_beta   84.63200
_cell_angle_gamma  86.76468
_cell_volume       205.03327
_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 0.18146 0.47990 0.12716 1.00000
  Pu2 Pu 0.81854 0.52010 0.87284 1.00000
  Pu3 Pu 0.50000 0.77300 0.09422 1.00000
  Pu4 Pu 0.50000 0.22700 0.90578 1.00000
  Sc1 Sc 0.31192 0.67282 0.62433 1.00000
  Sc2 Sc 0.68808 0.32718 0.37567 1.00000
  Sc3 Sc 0.80764 0.83565 0.49643 1.00000
  Sc4 Sc 0.19236 0.16435 0.50357 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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