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Pu2Sc2In5

Alexandria ALEX

Alex-ID: agm009777778 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pu2Sc2In5
Alex-ID
agm009777778
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.14
ų
Cell a
7.2339
Å
Cell b
7.2339
Å
Cell c
7.3750
Å
α angle
73.93
°
β angle
73.93
°
γ angle
37.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc2In5
Pu
2.00 · 22.2%
Sc
2.00 · 22.2%
In
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.1450
eV/atom
Corrected total energy
-56.4799
eV
Raw total energy
-56.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.3144
Total magnetisation
13.2636
μB

Additional Information

Prototype ID

A2B2C5_551_spg12

Decomposition

PuScIn2 PuSc4In5 PuIn3

Computed at

2024-04-01 03:25:26

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: agm009777778).

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 agm009777778
data_agm009777778
_cell_length_a     7.23386
_cell_length_b     7.23386
_cell_length_c     7.37501
_cell_angle_alpha  73.93320
_cell_angle_beta   73.93320
_cell_angle_gamma  37.39306
_cell_volume       224.13786
_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 0.44309 0.44309 0.33619 1.00000
  Pu2 Pu 0.55691 0.55691 0.66381 1.00000
  Sc1 Sc 0.11979 0.11979 0.31753 1.00000
  Sc2 Sc 0.88021 0.88021 0.68247 1.00000
  In1 In 0.33544 0.33544 0.99454 1.00000
  In2 In 0.66456 0.66456 0.00546 1.00000
  In3 In 0.22302 0.22302 0.66932 1.00000
  In4 In 0.77698 0.77698 0.33068 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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