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Pu(ThSc3)2

Alexandria ALEX

Alex-ID: agm005678561 · Space group: Fmmm (#69)

Basic Information

Formula
Pu(ThSc3)2
Alex-ID
agm005678561
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
236.48
ų
Cell a
4.7108
Å
Cell b
7.4802
Å
Cell c
7.4526
Å
α angle
84.29
°
β angle
71.58
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ThSc3)2
Pu
1.00 · 11.1%
Th
2.00 · 22.2%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-66.6441
eV
Raw total energy
-66.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.5586
Total magnetisation
5.5038
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

Pu Th Sc

Computed at

2023-07-09 11:57:44.075126

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: agm005678561).

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 agm005678561
data_agm005678561
_cell_length_a     4.71082
_cell_length_b     7.48017
_cell_length_c     7.45259
_cell_angle_alpha  84.28867
_cell_angle_beta   71.57563
_cell_angle_gamma  71.64599
_cell_volume       236.47723
_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 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.33816 0.50000 0.82368 1.00000
  Th2 Th 0.66184 0.50000 0.17632 1.00000
  Sc1 Sc 0.00065 0.16669 0.83201 1.00000
  Sc2 Sc 0.33270 0.16668 0.16793 1.00000
  Sc3 Sc 0.66730 0.83332 0.83207 1.00000
  Sc4 Sc 0.33236 0.83526 0.50003 1.00000
  Sc5 Sc 0.66764 0.16474 0.49997 1.00000
  Sc6 Sc 0.99935 0.83331 0.16799 1.00000
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