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PuSc4In

Alexandria ALEX

Alex-ID: agm003753264 · Space group: I4_1md (#109)

Basic Information

Formula
PuSc4In
Alex-ID
agm003753264
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
347.14
ų
Cell a
7.9838
Å
Cell b
7.9838
Å
Cell c
7.9838
Å
α angle
99.68
°
β angle
99.68
°
γ angle
131.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSc4In
Pu
2.00 · 16.7%
Sc
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.7039
eV/atom
Formation energy
0.5095
eV/atom
Corrected total energy
-78.7409
eV
Raw total energy
-78.7409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.1853
Total magnetisation
14.6070
μB

Additional Information

Prototype ID

ABC4_1169_spg109

Decomposition

Sc3In Pu Sc

Computed at

2022-04-18 23:55:19.918961

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: agm003753264).

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 agm003753264
data_agm003753264
_cell_length_a     7.98379
_cell_length_b     7.98379
_cell_length_c     7.98379
_cell_angle_alpha  99.67678
_cell_angle_beta   99.67678
_cell_angle_gamma  131.59189
_cell_volume       347.14013
_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 0.73824 0.73824 1.00000 1.00000
  Pu2 Pu 0.48824 0.98824 0.50000 1.00000
  Sc1 Sc 0.26717 0.99429 0.72711 1.00000
  Sc2 Sc 0.74387 0.48407 0.74020 1.00000
  Sc3 Sc 0.74429 0.51717 0.22711 1.00000
  Sc4 Sc 0.23408 0.99387 0.24020 1.00000
  Sc5 Sc 0.29006 0.51717 0.77289 1.00000
  Sc6 Sc 0.75367 0.99387 0.75980 1.00000
  Sc7 Sc 0.74387 0.00367 0.25980 1.00000
  Sc8 Sc 0.26717 0.54006 0.27289 1.00000
  In1 In 0.23964 0.23964 0.00000 1.00000
  In2 In 0.98964 0.48964 0.50000 1.00000
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