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Pu5In3

Alexandria ALEX

Alex-ID: agm011979856 · Space group: C2/m (#12)

Basic Information

Formula
Pu5In3
Alex-ID
agm011979856
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.94
ų
Cell a
3.1801
Å
Cell b
5.8899
Å
Cell c
11.2491
Å
α angle
97.16
°
β angle
98.10
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5In3
Pu
5.00 · 62.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.0102
eV/atom
Corrected total energy
-80.0499
eV
Raw total energy
-80.0499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
35.4362
Total magnetisation
17.8930
μB

Additional Information

Prototype ID

A3B5_41_spg6

Decomposition

PuIn Pu

Computed at

2024-06-24 11:16:15.963266

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: agm011979856).

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 agm011979856
data_agm011979856
_cell_length_a     3.18008
_cell_length_b     5.88992
_cell_length_c     11.24912
_cell_angle_alpha  97.16280
_cell_angle_beta   98.09618
_cell_angle_gamma  89.99336
_cell_volume       206.93967
_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 0.17433 0.34481 0.23456 1.00000
  Pu2 Pu 0.93086 0.62536 0.74536 1.00000
  Pu3 Pu 0.05278 0.98533 0.98993 1.00000
  Pu4 Pu 0.29841 0.74115 0.48233 1.00000
  Pu5 Pu 0.80648 0.22885 0.49746 1.00000
  In1 In 0.67483 0.85129 0.23598 1.00000
  In2 In 0.55298 0.48538 0.99003 1.00000
  In3 In 0.43006 0.11894 0.74383 1.00000
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